methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate

C16H20N2O5 — CID 2551494

IUPACmethyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCC2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-23-16(20)13-7-12(8-14(9-13)18(21)22)15(19)17-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,17,19)
InChIKeyVSLGBCNOWAKNGE-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.69
Rot. Bonds5

About methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate

methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate (PubChem CID 2551494) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate
PubChem CID2551494
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namemethyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCC2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-23-16(20)13-7-12(8-14(9-13)18(21)22)15(19)17-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,17,19)
InChIKeyVSLGBCNOWAKNGE-UHFFFAOYSA-N
XLogP2.69
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.69
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 methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate (CID 2551494) is methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCC2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate?
The InChIKey is VSLGBCNOWAKNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-23-16(20)13-7-12(8-14(9-13)18(21)22)15(19)17-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,17,19).
What are the key properties of methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate?
methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate has a molecular weight of 320.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 2551494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).