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

C22H22N2O7 — CID 155517234

IUPAC[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C22H22N2O7/c1-15(25)30-19-8-4-3-7-18(19)20(26)31-22(13-5-2-6-14-22)21(27)23-16-9-11-17(12-10-16)24(28)29/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,23,27)
InChIKeyDSBKPXPFPDLQLV-UHFFFAOYSA-N
MW426.43 g/mol
LogP4.02
Rot. Bonds6

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

[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate (PubChem CID 155517234) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate
PubChem CID155517234
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C22H22N2O7/c1-15(25)30-19-8-4-3-7-18(19)20(26)31-22(13-5-2-6-14-22)21(27)23-16-9-11-17(12-10-16)24(28)29/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,23,27)
InChIKeyDSBKPXPFPDLQLV-UHFFFAOYSA-N
XLogP4.02
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate?
The IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate (CID 155517234) is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate.
What is the SMILES notation for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate?
The canonical SMILES for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1.
What is the InChIKey of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate?
The InChIKey is DSBKPXPFPDLQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-15(25)30-19-8-4-3-7-18(19)20(26)31-22(13-5-2-6-14-22)21(27)23-16-9-11-17(12-10-16)24(28)29/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,23,27).
What are the key properties of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate?
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate has a molecular weight of 426.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate is sourced from PubChem (CID 155517234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).