2-amino-5-nitrobenzonitrile

C7H5N3O2 — CID 28532

IUPAC2-amino-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2
InChIKeyMGCGMYPNXAFGFA-UHFFFAOYSA-N
MW163.14 g/mol
LogP1.05
Rot. Bonds1

About 2-amino-5-nitrobenzonitrile

2-amino-5-nitrobenzonitrile (PubChem CID 28532) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is 2-amino-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-amino-5-nitrobenzonitrile
PubChem CID28532
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Name2-amino-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2
InChIKeyMGCGMYPNXAFGFA-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

2-Nitrotoluene
CID 6944
3-Nitrotoluene
CID 7422
2-Aminobenzonitrile
CID 72913
2,5-Dinitrotoluene
CID 12075
p-Nitrophenylacetonitrile
CID 68386
3-Nitrobenzonitrile
CID 12079
4-Nitro-3-(trifluoromethyl)aniline
CID 94955
2-Methyl-4-nitroaniline
CID 7441
3-Aminobenzonitrile
CID 16702
o-Nitrobenzonitrile
CID 11922
1,2-Benzenedicarbonitrile, 4-nitro-
CID 97443
2-Methyl-6-nitroaniline
CID 11298

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitrobenzonitrile?
The IUPAC name of 2-amino-5-nitrobenzonitrile (CID 28532) is 2-amino-5-nitrobenzonitrile.
What is the SMILES notation for 2-amino-5-nitrobenzonitrile?
The canonical SMILES for 2-amino-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-5-nitrobenzonitrile?
The InChIKey is MGCGMYPNXAFGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2.
What are the key properties of 2-amino-5-nitrobenzonitrile?
2-amino-5-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 2-amino-5-nitrobenzonitrile is sourced from PubChem (CID 28532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).