(2-methylcyclohexyl) 2-amino-4-nitrobenzoate

C14H18N2O4 — CID 63110730

IUPAC(2-methylcyclohexyl) 2-amino-4-nitrobenzoate
SMILESCC1CCCCC1OC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C14H18N2O4/c1-9-4-2-3-5-13(9)20-14(17)11-7-6-10(16(18)19)8-12(11)15/h6-9,13H,2-5,15H2,1H3
InChIKeyFMBDLWMYXVLXEX-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.91
Rot. Bonds3

About (2-methylcyclohexyl) 2-amino-4-nitrobenzoate

(2-methylcyclohexyl) 2-amino-4-nitrobenzoate (PubChem CID 63110730) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2-methylcyclohexyl) 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 2-amino-4-nitrobenzoate
PubChem CID63110730
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2-methylcyclohexyl) 2-amino-4-nitrobenzoate
SMILESCC1CCCCC1OC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C14H18N2O4/c1-9-4-2-3-5-13(9)20-14(17)11-7-6-10(16(18)19)8-12(11)15/h6-9,13H,2-5,15H2,1H3
InChIKeyFMBDLWMYXVLXEX-UHFFFAOYSA-N
XLogP2.91
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate
CID 63540450
(2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate
CID 107201348
(2-methylcyclohexyl) 3-amino-2-hydroxybenzoate
CID 113386632
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148980
(2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate
CID 61340660
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
CID 32739392
[(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6981756
[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate
CID 11113382
methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
CID 91678179
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
CID 100803906
(2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate
CID 57133413

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 2-amino-4-nitrobenzoate?
The IUPAC name of (2-methylcyclohexyl) 2-amino-4-nitrobenzoate (CID 63110730) is (2-methylcyclohexyl) 2-amino-4-nitrobenzoate.
What is the SMILES notation for (2-methylcyclohexyl) 2-amino-4-nitrobenzoate?
The canonical SMILES for (2-methylcyclohexyl) 2-amino-4-nitrobenzoate is CC1CCCCC1OC(=O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of (2-methylcyclohexyl) 2-amino-4-nitrobenzoate?
The InChIKey is FMBDLWMYXVLXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-4-2-3-5-13(9)20-14(17)11-7-6-10(16(18)19)8-12(11)15/h6-9,13H,2-5,15H2,1H3.
What are the key properties of (2-methylcyclohexyl) 2-amino-4-nitrobenzoate?
(2-methylcyclohexyl) 2-amino-4-nitrobenzoate has a molecular weight of 278.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 2-amino-4-nitrobenzoate is sourced from PubChem (CID 63110730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).