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

C13H16N4O3 — CID 43394998

IUPACN-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC1CCC(Nc2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C13H16N4O3/c1-8-2-4-9(5-3-8)14-10-6-7-11(17(18)19)13-12(10)15-20-16-13/h6-9,14H,2-5H2,1H3
InChIKeyNMMUVAHGSXVNEH-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.12
Rot. Bonds3

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

N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 43394998) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID43394998
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC1CCC(Nc2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C13H16N4O3/c1-8-2-4-9(5-3-8)14-10-6-7-11(17(18)19)13-12(10)15-20-16-13/h6-9,14H,2-5H2,1H3
InChIKeyNMMUVAHGSXVNEH-UHFFFAOYSA-N
XLogP3.12
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.12
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'}

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Related Compounds

4-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,1,3-benzoxadiazol-7-amine
CID 11580555
N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115598638
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid
CID 66238707
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]piperidin-2-one
CID 62060382
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103742824
(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol
CID 70673677
N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 61368890
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 43394998) is N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CC1CCC(Nc2ccc([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is NMMUVAHGSXVNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-2-4-9(5-3-8)14-10-6-7-11(17(18)19)13-12(10)15-20-16-13/h6-9,14H,2-5H2,1H3.
What are the key properties of N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 276.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43394998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).