methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate

C16H14N2O6 — CID 9495576

IUPACmethyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C)cc2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O6/c1-9-3-4-13(14(19)5-9)17-15(20)10-6-11(16(21)24-2)8-12(7-10)18(22)23/h3-8,19H,1-2H3,(H,17,20)
InChIKeyTXUZNKKSYJMPLY-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.65
Rot. Bonds4

About methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate

methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 9495576) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID9495576
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Namemethyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C)cc2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O6/c1-9-3-4-13(14(19)5-9)17-15(20)10-6-11(16(21)24-2)8-12(7-10)18(22)23/h3-8,19H,1-2H3,(H,17,20)
InChIKeyTXUZNKKSYJMPLY-UHFFFAOYSA-N
XLogP2.65
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 108744835
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617815
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
CID 143408545
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate (CID 9495576) is methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(C)cc2O)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is TXUZNKKSYJMPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-9-3-4-13(14(19)5-9)17-15(20)10-6-11(16(21)24-2)8-12(7-10)18(22)23/h3-8,19H,1-2H3,(H,17,20).
What are the key properties of methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 330.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9495576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).