3-amino-4-nitrobenzonitrile

C7H5N3O2 — CID 11491982

IUPAC3-amino-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C7H5N3O2/c8-4-5-1-2-7(10(11)12)6(9)3-5/h1-3H,9H2
InChIKeyVKQPDHKSUIHUDF-UHFFFAOYSA-N
MW163.14 g/mol
LogP1.05
Rot. Bonds1

About 3-amino-4-nitrobenzonitrile

3-amino-4-nitrobenzonitrile (PubChem CID 11491982) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is 3-amino-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-amino-4-nitrobenzonitrile
PubChem CID11491982
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Name3-amino-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C7H5N3O2/c8-4-5-1-2-7(10(11)12)6(9)3-5/h1-3H,9H2
InChIKeyVKQPDHKSUIHUDF-UHFFFAOYSA-N
XLogP1.05
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-nitrobenzonitrile
CID 595901
3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
CID 106751796
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
5-amino-2-nitrobenzonitrile
CID 53400683
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-butyl-4-nitrobenzonitrile
CID 121217279

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-nitrobenzonitrile?
The IUPAC name of 3-amino-4-nitrobenzonitrile (CID 11491982) is 3-amino-4-nitrobenzonitrile.
What is the SMILES notation for 3-amino-4-nitrobenzonitrile?
The canonical SMILES for 3-amino-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-4-nitrobenzonitrile?
The InChIKey is VKQPDHKSUIHUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c8-4-5-1-2-7(10(11)12)6(9)3-5/h1-3H,9H2.
What are the key properties of 3-amino-4-nitrobenzonitrile?
3-amino-4-nitrobenzonitrile has a molecular weight of 163.14 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-nitrobenzonitrile is sourced from PubChem (CID 11491982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).