5-amino-2-nitrobenzonitrile

C7H5N3O2 — CID 53400683

IUPAC5-amino-2-nitrobenzonitrile
SMILESN#Cc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O2/c8-4-5-3-6(9)1-2-7(5)10(11)12/h1-3H,9H2
InChIKeyGMBUMPQPCQSHHG-UHFFFAOYSA-N
MW163.14 g/mol
LogP1.05
Rot. Bonds1

About 5-amino-2-nitrobenzonitrile

5-amino-2-nitrobenzonitrile (PubChem CID 53400683) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is 5-amino-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-amino-2-nitrobenzonitrile
PubChem CID53400683
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Name5-amino-2-nitrobenzonitrile
SMILESN#Cc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O2/c8-4-5-3-6(9)1-2-7(5)10(11)12/h1-3H,9H2
InChIKeyGMBUMPQPCQSHHG-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

5-[2-[4-[2-(4-aminophenyl)ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930478
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
CID 116650565
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
3-amino-4-nitrobenzonitrile
CID 11491982
3-(4-chlorobut-1-ynyl)-4-nitroaniline
CID 170468082
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
CID 170464665
5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500593

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-nitrobenzonitrile?
The IUPAC name of 5-amino-2-nitrobenzonitrile (CID 53400683) is 5-amino-2-nitrobenzonitrile.
What is the SMILES notation for 5-amino-2-nitrobenzonitrile?
The canonical SMILES for 5-amino-2-nitrobenzonitrile is N#Cc1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-2-nitrobenzonitrile?
The InChIKey is GMBUMPQPCQSHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c8-4-5-3-6(9)1-2-7(5)10(11)12/h1-3H,9H2.
What are the key properties of 5-amino-2-nitrobenzonitrile?
5-amino-2-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 5-amino-2-nitrobenzonitrile is sourced from PubChem (CID 53400683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).