N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide

C13H12N2O4 — CID 34164755

IUPACN-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
SMILESCc1cccc(CNC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C13H12N2O4/c1-9-3-2-4-10(7-9)8-14-13(16)11-5-6-12(19-11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
InChIKeyMILUJNWCKNLAEV-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.43
Rot. Bonds4

About N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide

N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide (PubChem CID 34164755) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
PubChem CID34164755
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC NameN-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
SMILESCc1cccc(CNC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C13H12N2O4/c1-9-3-2-4-10(7-9)8-14-13(16)11-5-6-12(19-11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
InChIKeyMILUJNWCKNLAEV-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'}

Analyze N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[(5-nitrofuran-2-carbonyl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 60540832
5-(1-chloroethyl)-N-[(3-methylphenyl)methyl]furan-2-carboxamide
CID 82110940
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide
CID 26713870
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
3-fluoro-N-[(3-methylphenyl)methyl]-4-nitrobenzamide
CID 62681809
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide
CID 71935383
N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048
5-nitro-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 17146023
N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146681
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide (CID 34164755) is N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide is Cc1cccc(CNC(=O)c2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is MILUJNWCKNLAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-9-3-2-4-10(7-9)8-14-13(16)11-5-6-12(19-11)15(17)18/h2-7H,8H2,1H3,(H,14,16).
What are the key properties of N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide?
N-[(3-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-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 34164755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).