methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate

C15H12N2O6 — CID 108799749

IUPACmethyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C15H12N2O6/c1-23-15(20)10-4-2-3-9(7-10)14(19)16-12-6-5-11(17(21)22)8-13(12)18/h2-8,18H,1H3,(H,16,19)
InChIKeyRYMKBYWNDZFGPS-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.34
Rot. Bonds4

About methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate

methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate (PubChem CID 108799749) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
PubChem CID108799749
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Namemethyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C15H12N2O6/c1-23-15(20)10-4-2-3-9(7-10)14(19)16-12-6-5-11(17(21)22)8-13(12)18/h2-8,18H,1H3,(H,16,19)
InChIKeyRYMKBYWNDZFGPS-UHFFFAOYSA-N
XLogP2.34
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.34
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-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
methyl 2-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108798714
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate
CID 17175537
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
3-(chloromethyl)-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107743838
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
N-[2-[(2-hydroxy-4-nitrophenyl)carbamoylamino]phenyl]benzamide
CID 21184645
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 108744835
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142648

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate?
The IUPAC name of methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate (CID 108799749) is methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1.
What is the InChIKey of methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate?
The InChIKey is RYMKBYWNDZFGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-23-15(20)10-4-2-3-9(7-10)14(19)16-12-6-5-11(17(21)22)8-13(12)18/h2-8,18H,1H3,(H,16,19).
What are the key properties of methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate?
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate has a molecular weight of 316.27 g/mol, XLogP of 2.34, 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-nitrophenyl)carbamoyl]benzoate is sourced from PubChem (CID 108799749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).