[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate

C21H22N2O5 — CID 155558658

IUPAC[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C21H22N2O5/c1-15-7-3-4-8-18(15)19(24)28-21(13-5-2-6-14-21)20(25)22-16-9-11-17(12-10-16)23(26)27/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,22,25)
InChIKeyZRJVLNFSEJPDDU-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.40
Rot. Bonds5

About [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate

[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate (PubChem CID 155558658) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate
PubChem CID155558658
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C21H22N2O5/c1-15-7-3-4-8-18(15)19(24)28-21(13-5-2-6-14-21)20(25)22-16-9-11-17(12-10-16)23(26)27/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,22,25)
InChIKeyZRJVLNFSEJPDDU-UHFFFAOYSA-N
XLogP4.40
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.40
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-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2435017
3-methyl-1-oxo-N-phenyl-3,4-dihydro-1H-isochromene-3-carboxamide
CID 3158987
1-oxo-N-phenyl-3,4-dihydro-1H-isochromene-3-carboxamide
CID 4906278
2-Benzoylamino-benzoic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester
CID 1117053
Methyl 3-{[(2e)-3-(3-nitrophenyl)prop-2-enoyl]amino}benzoate
CID 692360
Ethyl 3-{[3-(4-nitrophenyl)acryloyl]amino}benzoate
CID 890213
3-Nitrobenzyl 3-(propionylamino)benzoate
CID 891541
[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2335921
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2426931
[2-(4-Carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2437983
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
3-Methyl-1-oxo-isochroman-3-carboxylic acid o-tolylamide
CID 3158988

Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate?
The IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate (CID 155558658) is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate.
What is the SMILES notation for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate?
The canonical SMILES for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate is Cc1ccccc1C(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1.
What is the InChIKey of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate?
The InChIKey is ZRJVLNFSEJPDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-15-7-3-4-8-18(15)19(24)28-21(13-5-2-6-14-21)20(25)22-16-9-11-17(12-10-16)23(26)27/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,22,25).
What are the key properties of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate?
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate has a molecular weight of 382.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate is sourced from PubChem (CID 155558658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).