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

C18H12N2O8 — CID 54738234

IUPACmethyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2c(O)c3ccccc3oc2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N2O8/c1-27-17(23)10-6-9(7-11(8-10)20(25)26)16(22)19-14-15(21)12-4-2-3-5-13(12)28-18(14)24/h2-8,21H,1H3,(H,19,22)
InChIKeyCUVKBKSGIYPHQC-UHFFFAOYSA-N
MW384.30 g/mol
LogP2.45
Rot. Bonds4

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

methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 54738234) has the molecular formula C18H12N2O8 and a molecular weight of 384.30 g/mol. Its IUPAC name is methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate
PubChem CID54738234
Molecular FormulaC18H12N2O8
Molecular Weight384.30 g/mol
Exact Mass384.06
IUPAC Namemethyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2c(O)c3ccccc3oc2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N2O8/c1-27-17(23)10-6-9(7-11(8-10)20(25)26)16(22)19-14-15(21)12-4-2-3-5-13(12)28-18(14)24/h2-8,21H,1H3,(H,19,22)
InChIKeyCUVKBKSGIYPHQC-UHFFFAOYSA-N
XLogP2.45
TPSA148.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 101208007
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
CID 2583203
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539
ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
CID 143408545
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide
CID 54685390
methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 3938037
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate (CID 54738234) is methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2c(O)c3ccccc3oc2=O)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is CUVKBKSGIYPHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O8/c1-27-17(23)10-6-9(7-11(8-10)20(25)26)16(22)19-14-15(21)12-4-2-3-5-13(12)28-18(14)24/h2-8,21H,1H3,(H,19,22).
What are the key properties of methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 384.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 54738234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).