ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7423276

Chemical ID:

7423276

Name [?]:

1-ethyl-6-nitro-3,4-dihydroquinolin-2-one

SMILES [?]:

CCN1c2ccc(cc2CCC1=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H12N2O3/c1-2-12-10-5-4-9(13(15)16)7-8(10)3-6-11(12)14/h4-5,7H,2-3,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,10,6,5,11,8,9,7,4,12,3,14,13,15,16/E:(15,16)/CRV:13.5/rA:16nCCNCCCCCCCCCON+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s3s11;d12;s7;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂N₂O₃
All Atoms:	28
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	2.2593
Area:	381.34
Solvation:	-7.2742
Coulombic:	-26.0519

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	220.225
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.29
LogP (Chemaxon):	1.63

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value