N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine

C15H19N3O3 — CID 79881195

IUPACN-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESCC1(C)CCCCC1Nc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C15H19N3O3/c1-15(2)8-4-3-5-13(15)17-14-16-11-7-6-10(18(19)20)9-12(11)21-14/h6-7,9,13H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyVVABHHAYLIYSAU-UHFFFAOYSA-N
MW289.33 g/mol
LogP4.12
Rot. Bonds3

About N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine

N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881195) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine
PubChem CID79881195
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC NameN-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESCC1(C)CCCCC1Nc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C15H19N3O3/c1-15(2)8-4-3-5-13(15)17-14-16-11-7-6-10(18(19)20)9-12(11)21-14/h6-7,9,13H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyVVABHHAYLIYSAU-UHFFFAOYSA-N
XLogP4.12
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
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

2-N-(2,2-dimethylcyclohexyl)-1,3-benzoxazole-2,6-diamine
CID 79892885
N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711471
N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
CID 79881718
N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79883572
N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881720
N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
CID 79828883
6-chloro-N-(2,2-dimethylcyclohexyl)-4-nitropyridin-2-amine
CID 114070861
N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 80725009
N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881704

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine (CID 79881195) is N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine is CC1(C)CCCCC1Nc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is VVABHHAYLIYSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2)8-4-3-5-13(15)17-14-16-11-7-6-10(18(19)20)9-12(11)21-14/h6-7,9,13H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine?
N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 289.33 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).