methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate

C16H14N2O6 — CID 743798

IUPACmethyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cccc(OC)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O6/c1-23-14-5-3-4-12(9-14)17-15(19)10-6-11(16(20)24-2)8-13(7-10)18(21)22/h3-9H,1-2H3,(H,17,19)
InChIKeySHYFMGGYGMWLCV-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.64
Rot. Bonds5

About methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate

methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 743798) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID743798
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Namemethyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cccc(OC)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O6/c1-23-14-5-3-4-12(9-14)17-15(19)10-6-11(16(20)24-2)8-13(7-10)18(21)22/h3-9H,1-2H3,(H,17,19)
InChIKeySHYFMGGYGMWLCV-UHFFFAOYSA-N
XLogP2.64
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
N-(3-methoxyphenyl)-2-[(3-nitrobenzoyl)amino]benzamide
CID 3548121
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate
CID 38082437
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 101208007
ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
CID 143408545
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate (CID 743798) is methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2cccc(OC)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is SHYFMGGYGMWLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-23-14-5-3-4-12(9-14)17-15(19)10-6-11(16(20)24-2)8-13(7-10)18(21)22/h3-9H,1-2H3,(H,17,19).
What are the key properties of methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 330.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 743798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).