ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate

C16H22N2O4 — CID 100803906

IUPACethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C16H22N2O4/c1-3-22-16(19)13-10-12(18(20)21)8-9-15(13)17-14-7-5-4-6-11(14)2/h8-11,14,17H,3-7H2,1-2H3/t11-,14+/m1/s1
InChIKeyZNBMVQWKWCLKMQ-RISCZKNCSA-N
MW306.36 g/mol
LogP3.76
Rot. Bonds5

About ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate

ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate (PubChem CID 100803906) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
PubChem CID100803906
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C16H22N2O4/c1-3-22-16(19)13-10-12(18(20)21)8-9-15(13)17-14-7-5-4-6-11(14)2/h8-11,14,17H,3-7H2,1-2H3/t11-,14+/m1/s1
InChIKeyZNBMVQWKWCLKMQ-RISCZKNCSA-N
XLogP3.76
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.76
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

methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
CID 91678179
2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
CID 29036587
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 11914750
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405585
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 11922955
ethyl 5-nitro-2-(2-phenylhydrazinyl)benzoate
CID 125464465
N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
CID 63540588
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate?
The IUPAC name of ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate (CID 100803906) is ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate?
The canonical SMILES for ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])ccc1N[C@H]1CCCC[C@H]1C.
What is the InChIKey of ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate?
The InChIKey is ZNBMVQWKWCLKMQ-RISCZKNCSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-22-16(19)13-10-12(18(20)21)8-9-15(13)17-14-7-5-4-6-11(14)2/h8-11,14,17H,3-7H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate?
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate has a molecular weight of 306.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate is sourced from PubChem (CID 100803906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).