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

C21H22N2O5 — CID 155561824

IUPAC[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2(C(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1
InChIInChI=1S/C21H22N2O5/c1-15-5-7-16(8-6-15)19(24)28-21(13-3-2-4-14-21)20(25)22-17-9-11-18(12-10-17)23(26)27/h5-12H,2-4,13-14H2,1H3,(H,22,25)
InChIKeyWJOCOWZAOGMAPS-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.40
Rot. Bonds5

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

[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate (PubChem CID 155561824) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate
PubChem CID155561824
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2(C(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1
InChIInChI=1S/C21H22N2O5/c1-15-5-7-16(8-6-15)19(24)28-21(13-3-2-4-14-21)20(25)22-17-9-11-18(12-10-17)23(26)27/h5-12H,2-4,13-14H2,1H3,(H,22,25)
InChIKeyWJOCOWZAOGMAPS-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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Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate?
The IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate (CID 155561824) is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate.
What is the SMILES notation for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate?
The canonical SMILES for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate is Cc1ccc(C(=O)OC2(C(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1.
What is the InChIKey of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate?
The InChIKey is WJOCOWZAOGMAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-15-5-7-16(8-6-15)19(24)28-21(13-3-2-4-14-21)20(25)22-17-9-11-18(12-10-17)23(26)27/h5-12H,2-4,13-14H2,1H3,(H,22,25).
What are the key properties of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate?
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-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] 4-methylbenzoate is sourced from PubChem (CID 155561824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).