N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C12H14N4O3 — CID 61368890

IUPACN-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC1(Nc2ccc([N+](=O)[O-])c3nonc23)CCCC1
InChIInChI=1S/C12H14N4O3/c1-12(6-2-3-7-12)13-8-4-5-9(16(17)18)11-10(8)14-19-15-11/h4-5,13H,2-3,6-7H2,1H3
InChIKeyBGUVDQWNKCGJLY-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.88
Rot. Bonds3

About N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 61368890) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID61368890
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC1(Nc2ccc([N+](=O)[O-])c3nonc23)CCCC1
InChIInChI=1S/C12H14N4O3/c1-12(6-2-3-7-12)13-8-4-5-9(16(17)18)11-10(8)14-19-15-11/h4-5,13H,2-3,6-7H2,1H3
InChIKeyBGUVDQWNKCGJLY-UHFFFAOYSA-N
XLogP2.88
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103736962
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-[(1-ethylcyclopropyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103736824
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
4-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,1,3-benzoxadiazol-7-amine
CID 11580555
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43394998
N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103742824
(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
CID 23370852

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 61368890) is N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CC1(Nc2ccc([N+](=O)[O-])c3nonc23)CCCC1.
What is the InChIKey of N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is BGUVDQWNKCGJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-12(6-2-3-7-12)13-8-4-5-9(16(17)18)11-10(8)14-19-15-11/h4-5,13H,2-3,6-7H2,1H3.
What are the key properties of N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 262.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 61368890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).