N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide

C13H12N2O4 — CID 743472

IUPACN-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H12N2O4/c1-9-2-4-10(5-3-9)8-14-13(16)11-6-7-12(19-11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
InChIKeySQYYJVWHHJKTSQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.43
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide

N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide (PubChem CID 743472) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
PubChem CID743472
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC NameN-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H12N2O4/c1-9-2-4-10(5-3-9)8-14-13(16)11-6-7-12(19-11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
InChIKeySQYYJVWHHJKTSQ-UHFFFAOYSA-N
XLogP2.43
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide (CID 743472) is N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide is Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is SQYYJVWHHJKTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-9-2-4-10(5-3-9)8-14-13(16)11-6-7-12(19-11)15(17)18/h2-7H,8H2,1H3,(H,14,16).
What are the key properties of N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide?
N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 260.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 743472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).