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

C20H20N2O5 — CID 155526107

IUPAC[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate
SMILESO=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccccc1
InChIInChI=1S/C20H20N2O5/c23-18(15-7-3-1-4-8-15)27-20(13-5-2-6-14-20)19(24)21-16-9-11-17(12-10-16)22(25)26/h1,3-4,7-12H,2,5-6,13-14H2,(H,21,24)
InChIKeyRVPFYAYFGRHKTA-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.09
Rot. Bonds5

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

[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate (PubChem CID 155526107) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate
PubChem CID155526107
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate
SMILESO=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccccc1
InChIInChI=1S/C20H20N2O5/c23-18(15-7-3-1-4-8-15)27-20(13-5-2-6-14-20)19(24)21-16-9-11-17(12-10-16)22(25)26/h1,3-4,7-12H,2,5-6,13-14H2,(H,21,24)
InChIKeyRVPFYAYFGRHKTA-UHFFFAOYSA-N
XLogP4.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.09
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] benzoate?
The IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate (CID 155526107) is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate.
What is the SMILES notation for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate?
The canonical SMILES for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate is O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccccc1.
What is the InChIKey of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate?
The InChIKey is RVPFYAYFGRHKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-18(15-7-3-1-4-8-15)27-20(13-5-2-6-14-20)19(24)21-16-9-11-17(12-10-16)22(25)26/h1,3-4,7-12H,2,5-6,13-14H2,(H,21,24).
What are the key properties of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate?
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzoate has a molecular weight of 368.39 g/mol, XLogP of 4.09, 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] benzoate is sourced from PubChem (CID 155526107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).