3-(2-nitroethenylamino)benzonitrile

C9H7N3O2 — CID 68854214

IUPAC3-(2-nitroethenylamino)benzonitrile
SMILESN#Cc1cccc(NC=C[N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O2/c10-7-8-2-1-3-9(6-8)11-4-5-12(13)14/h1-6,11H
InChIKeyHAPAUSOKTHYMFK-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.72
Rot. Bonds3

About 3-(2-nitroethenylamino)benzonitrile

3-(2-nitroethenylamino)benzonitrile (PubChem CID 68854214) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-(2-nitroethenylamino)benzonitrile.

Molecular Properties

Compound Name3-(2-nitroethenylamino)benzonitrile
PubChem CID68854214
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name3-(2-nitroethenylamino)benzonitrile
SMILESN#Cc1cccc(NC=C[N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O2/c10-7-8-2-1-3-9(6-8)11-4-5-12(13)14/h1-6,11H
InChIKeyHAPAUSOKTHYMFK-UHFFFAOYSA-N
XLogP1.72
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid
CID 126666656
3-(sulfanylamino)benzonitrile
CID 142255367
3-(3-chloro-2-nitroanilino)benzonitrile
CID 104838745
3-[3-(methylamino)-5-nitroanilino]benzonitrile
CID 80761439
3-hydrazinylbenzonitrile chloride
CID 18677448
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
N'-(3-cyanophenyl)acetohydrazide
CID 131038876
1-cyano-3-(dimethylsulfamoylamino)benzene
CID 28788421
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
N'-(3-cyanophenyl)-2-fluoro-6-nitrobenzohydrazide
CID 141459073
N-(3-cyanophenyl)-1,1-difluoromethanesulfonamide
CID 28607007
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroethenylamino)benzonitrile?
The IUPAC name of 3-(2-nitroethenylamino)benzonitrile (CID 68854214) is 3-(2-nitroethenylamino)benzonitrile.
What is the SMILES notation for 3-(2-nitroethenylamino)benzonitrile?
The canonical SMILES for 3-(2-nitroethenylamino)benzonitrile is N#Cc1cccc(NC=C[N+](=O)[O-])c1.
What is the InChIKey of 3-(2-nitroethenylamino)benzonitrile?
The InChIKey is HAPAUSOKTHYMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c10-7-8-2-1-3-9(6-8)11-4-5-12(13)14/h1-6,11H.
What are the key properties of 3-(2-nitroethenylamino)benzonitrile?
3-(2-nitroethenylamino)benzonitrile has a molecular weight of 189.17 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroethenylamino)benzonitrile is sourced from PubChem (CID 68854214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).