2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile

C12H14N4O2 — CID 79462010

IUPAC2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC1CCC(N)C1
InChIInChI=1S/C12H14N4O2/c13-7-8-5-11(16(17)18)3-4-12(8)15-10-2-1-9(14)6-10/h3-5,9-10,15H,1-2,6,14H2
InChIKeyVZDPVUWVPKVILZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.76
Rot. Bonds3

About 2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile

2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile (PubChem CID 79462010) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
PubChem CID79462010
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC1CCC(N)C1
InChIInChI=1S/C12H14N4O2/c13-7-8-5-11(16(17)18)3-4-12(8)15-10-2-1-9(14)6-10/h3-5,9-10,15H,1-2,6,14H2
InChIKeyVZDPVUWVPKVILZ-UHFFFAOYSA-N
XLogP1.76
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
4-(2-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 60725680
2-(cyclopropylamino)-4-nitrobenzonitrile
CID 171316320
4-(2-cyano-4-nitroanilino)piperidine-1-carboxamide
CID 43790302
4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine
CID 66093467
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-5-nitrobenzonitrile
CID 47807763
methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate
CID 133385681
1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458653
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile
CID 66006135
methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate
CID 133275695

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile (CID 79462010) is 2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NC1CCC(N)C1.
What is the InChIKey of 2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile?
The InChIKey is VZDPVUWVPKVILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-7-8-5-11(16(17)18)3-4-12(8)15-10-2-1-9(14)6-10/h3-5,9-10,15H,1-2,6,14H2.
What are the key properties of 2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile?
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 79462010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).