methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate

C15H17ClN2O5 — CID 25467190

IUPACmethyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCCCC1
InChIInChI=1S/C15H17ClN2O5/c1-23-14(20)15(7-3-2-4-8-15)17-13(19)11-6-5-10(18(21)22)9-12(11)16/h5-6,9H,2-4,7-8H2,1H3,(H,17,19)
InChIKeyLAQHOTFQGXQTLD-UHFFFAOYSA-N
MW340.76 g/mol
LogP2.85
Rot. Bonds4

About methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate

methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate (PubChem CID 25467190) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate
PubChem CID25467190
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Namemethyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCCCC1
InChIInChI=1S/C15H17ClN2O5/c1-23-14(20)15(7-3-2-4-8-15)17-13(19)11-6-5-10(18(21)22)9-12(11)16/h5-6,9H,2-4,7-8H2,1H3,(H,17,19)
InChIKeyLAQHOTFQGXQTLD-UHFFFAOYSA-N
XLogP2.85
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.85
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

1-[(2-chloro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43427424
2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103753304
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 8571499
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide
CID 103742297
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120539039
2-amino-N-[1-(2-methoxyethyl)cyclopentyl]-5-nitrobenzamide
CID 86806146

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate (CID 25467190) is methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCCCC1.
What is the InChIKey of methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is LAQHOTFQGXQTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O5/c1-23-14(20)15(7-3-2-4-8-15)17-13(19)11-6-5-10(18(21)22)9-12(11)16/h5-6,9H,2-4,7-8H2,1H3,(H,17,19).
What are the key properties of methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate?
methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 340.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 25467190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).