4-amino-3-nitrobenzonitrile

C7H5N3O2 — CID 595901

IUPAC4-amino-3-nitrobenzonitrile
SMILESN#Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2
InChIKeyJAHADAZIDZMHOP-UHFFFAOYSA-N
MW163.14 g/mol
LogP1.05
Rot. Bonds1

About 4-amino-3-nitrobenzonitrile

4-amino-3-nitrobenzonitrile (PubChem CID 595901) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is 4-amino-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-amino-3-nitrobenzonitrile
PubChem CID595901
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Name4-amino-3-nitrobenzonitrile
SMILESN#Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2
InChIKeyJAHADAZIDZMHOP-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

3-amino-4-nitrobenzonitrile
CID 11491982
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
4-amino-N-(4-cyanophenyl)-3-nitrobenzamide
CID 60630970
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile
CID 86702709
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995
4-cyano-2-nitrobenzenesulfinic acid
CID 165449916
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitrobenzonitrile?
The IUPAC name of 4-amino-3-nitrobenzonitrile (CID 595901) is 4-amino-3-nitrobenzonitrile.
What is the SMILES notation for 4-amino-3-nitrobenzonitrile?
The canonical SMILES for 4-amino-3-nitrobenzonitrile is N#Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-3-nitrobenzonitrile?
The InChIKey is JAHADAZIDZMHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2.
What are the key properties of 4-amino-3-nitrobenzonitrile?
4-amino-3-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 4-amino-3-nitrobenzonitrile is sourced from PubChem (CID 595901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).