2-(cyclopentylamino)-3-nitrobenzonitrile

C12H13N3O2 — CID 175743449

IUPAC2-(cyclopentylamino)-3-nitrobenzonitrile
SMILESN#Cc1cccc([N+](=O)[O-])c1NC1CCCC1
InChIInChI=1S/C12H13N3O2/c13-8-9-4-3-7-11(15(16)17)12(9)14-10-5-1-2-6-10/h3-4,7,10,14H,1-2,5-6H2
InChIKeyOKWQCJLTBMKPLA-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.82
Rot. Bonds3

About 2-(cyclopentylamino)-3-nitrobenzonitrile

2-(cyclopentylamino)-3-nitrobenzonitrile (PubChem CID 175743449) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(cyclopentylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name2-(cyclopentylamino)-3-nitrobenzonitrile
PubChem CID175743449
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-(cyclopentylamino)-3-nitrobenzonitrile
SMILESN#Cc1cccc([N+](=O)[O-])c1NC1CCCC1
InChIInChI=1S/C12H13N3O2/c13-8-9-4-3-7-11(15(16)17)12(9)14-10-5-1-2-6-10/h3-4,7,10,14H,1-2,5-6H2
InChIKeyOKWQCJLTBMKPLA-UHFFFAOYSA-N
XLogP2.82
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.82
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

2-chloro-N-cyclobutyl-6-nitroaniline
CID 62416552
2-(cyclobutylamino)-3-nitrobenzoic acid
CID 112576906
2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
N-(2-fluoro-6-nitrophenyl)oxepan-4-amine
CID 81310438
3-nitro-2-sulfanylbenzonitrile
CID 91874106
3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile
CID 90038503
N-cyclopropyl-2-methylsulfonyl-6-nitroaniline
CID 67431788
2-(cyclopentylamino)benzonitrile
CID 10535560
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
2-fluoro-3-nitrobenzonitrile
CID 23291017
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816475

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylamino)-3-nitrobenzonitrile?
The IUPAC name of 2-(cyclopentylamino)-3-nitrobenzonitrile (CID 175743449) is 2-(cyclopentylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 2-(cyclopentylamino)-3-nitrobenzonitrile?
The canonical SMILES for 2-(cyclopentylamino)-3-nitrobenzonitrile is N#Cc1cccc([N+](=O)[O-])c1NC1CCCC1.
What is the InChIKey of 2-(cyclopentylamino)-3-nitrobenzonitrile?
The InChIKey is OKWQCJLTBMKPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-8-9-4-3-7-11(15(16)17)12(9)14-10-5-1-2-6-10/h3-4,7,10,14H,1-2,5-6H2.
What are the key properties of 2-(cyclopentylamino)-3-nitrobenzonitrile?
2-(cyclopentylamino)-3-nitrobenzonitrile has a molecular weight of 231.25 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 175743449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).