cyclohexylcarbamoyl 2-nitrobenzoate

C14H16N2O5 — CID 151453238

IUPACcyclohexylcarbamoyl 2-nitrobenzoate
SMILESO=C(NC1CCCCC1)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c17-13(11-8-4-5-9-12(11)16(19)20)21-14(18)15-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,18)
InChIKeyPGXQKQQUMBJKSK-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.79
Rot. Bonds3

About cyclohexylcarbamoyl 2-nitrobenzoate

cyclohexylcarbamoyl 2-nitrobenzoate (PubChem CID 151453238) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is cyclohexylcarbamoyl 2-nitrobenzoate.

Molecular Properties

Compound Namecyclohexylcarbamoyl 2-nitrobenzoate
PubChem CID151453238
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namecyclohexylcarbamoyl 2-nitrobenzoate
SMILESO=C(NC1CCCCC1)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c17-13(11-8-4-5-9-12(11)16(19)20)21-14(18)15-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,18)
InChIKeyPGXQKQQUMBJKSK-UHFFFAOYSA-N
XLogP2.79
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 cyclohexylcarbamoyl 2-nitrobenzoate?
The IUPAC name of cyclohexylcarbamoyl 2-nitrobenzoate (CID 151453238) is cyclohexylcarbamoyl 2-nitrobenzoate.
What is the SMILES notation for cyclohexylcarbamoyl 2-nitrobenzoate?
The canonical SMILES for cyclohexylcarbamoyl 2-nitrobenzoate is O=C(NC1CCCCC1)OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of cyclohexylcarbamoyl 2-nitrobenzoate?
The InChIKey is PGXQKQQUMBJKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c17-13(11-8-4-5-9-12(11)16(19)20)21-14(18)15-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,18).
What are the key properties of cyclohexylcarbamoyl 2-nitrobenzoate?
cyclohexylcarbamoyl 2-nitrobenzoate has a molecular weight of 292.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylcarbamoyl 2-nitrobenzoate is sourced from PubChem (CID 151453238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).