N-(3-methylphenyl)-5-nitrofuran-2-carboxamide

C12H10N2O4 — CID 776890

IUPACN-(3-methylphenyl)-5-nitrofuran-2-carboxamide
SMILESCc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C12H10N2O4/c1-8-3-2-4-9(7-8)13-12(15)10-5-6-11(18-10)14(16)17/h2-7H,1H3,(H,13,15)
InChIKeySLTPHPQCJKBPDQ-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.75
Rot. Bonds3

About N-(3-methylphenyl)-5-nitrofuran-2-carboxamide

N-(3-methylphenyl)-5-nitrofuran-2-carboxamide (PubChem CID 776890) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is N-(3-methylphenyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-5-nitrofuran-2-carboxamide
PubChem CID776890
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC NameN-(3-methylphenyl)-5-nitrofuran-2-carboxamide
SMILESCc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C12H10N2O4/c1-8-3-2-4-9(7-8)13-12(15)10-5-6-11(18-10)14(16)17/h2-7H,1H3,(H,13,15)
InChIKeySLTPHPQCJKBPDQ-UHFFFAOYSA-N
XLogP2.75
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.75
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-(3-methylphenyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(3-methylphenyl)-5-nitrofuran-2-carboxamide (CID 776890) is N-(3-methylphenyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-5-nitrofuran-2-carboxamide is Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of N-(3-methylphenyl)-5-nitrofuran-2-carboxamide?
The InChIKey is SLTPHPQCJKBPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-8-3-2-4-9(7-8)13-12(15)10-5-6-11(18-10)14(16)17/h2-7H,1H3,(H,13,15).
What are the key properties of N-(3-methylphenyl)-5-nitrofuran-2-carboxamide?
N-(3-methylphenyl)-5-nitrofuran-2-carboxamide has a molecular weight of 246.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 776890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).