5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid

C13H10N2O6 — CID 104607472

IUPAC5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)NCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O6/c16-12(11-5-9(7-21-11)13(17)18)14-6-8-3-1-2-4-10(8)15(19)20/h1-5,7H,6H2,(H,14,16)(H,17,18)
InChIKeyWFOJUPVOWLUFNX-UHFFFAOYSA-N
MW290.23 g/mol
LogP1.82
Rot. Bonds5

About 5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid

5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid (PubChem CID 104607472) has the molecular formula C13H10N2O6 and a molecular weight of 290.23 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid
PubChem CID104607472
Molecular FormulaC13H10N2O6
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Name5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)NCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O6/c16-12(11-5-9(7-21-11)13(17)18)14-6-8-3-1-2-4-10(8)15(19)20/h1-5,7H,6H2,(H,14,16)(H,17,18)
InChIKeyWFOJUPVOWLUFNX-UHFFFAOYSA-N
XLogP1.82
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 51.82
H-Bond Donors ≤ 52
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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Related Compounds

(2-nitrophenyl)methylcarbamic acid
CID 18621803
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
3-(methoxymethyl)-N-[(2-nitrophenyl)methyl]benzamide
CID 87004965
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide
CID 78891109
3-amino-N-[(2-nitrophenyl)methyl]pyrazine-2-carboxamide
CID 47290749
N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 60979424
N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 87004911
N-[(2-nitrophenyl)methyl]pyrazine-2-carboxamide
CID 47249635
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
5-[(2-phenyl-1,3-oxazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid
CID 146132693
methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate
CID 104586002

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid (CID 104607472) is 5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid is O=C(O)c1coc(C(=O)NCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid?
The InChIKey is WFOJUPVOWLUFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6/c16-12(11-5-9(7-21-11)13(17)18)14-6-8-3-1-2-4-10(8)15(19)20/h1-5,7H,6H2,(H,14,16)(H,17,18).
What are the key properties of 5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid?
5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid has a molecular weight of 290.23 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 104607472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).