N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide

C12H9N3O6 — CID 17146040

IUPACN-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O6/c1-7-2-3-8(6-9(7)14(17)18)13-12(16)10-4-5-11(21-10)15(19)20/h2-6H,1H3,(H,13,16)
InChIKeyBGLBYAAKCBZKAH-UHFFFAOYSA-N
MW291.22 g/mol
LogP2.66
Rot. Bonds4

About N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide

N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide (PubChem CID 17146040) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide
PubChem CID17146040
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC NameN-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O6/c1-7-2-3-8(6-9(7)14(17)18)13-12(16)10-4-5-11(21-10)15(19)20/h2-6H,1H3,(H,13,16)
InChIKeyBGLBYAAKCBZKAH-UHFFFAOYSA-N
XLogP2.66
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048
N-(3,4-difluorophenyl)-5-nitrofuran-2-carboxamide
CID 5153997
5-nitro-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 17146023
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-5-nitrofuran-2-carboxamide
CID 112789454
N-(3-acetylphenyl)-5-nitrofuran-2-carboxamide
CID 823973
N-(3-bromo-4-iodophenyl)-5-nitrofuran-2-carboxamide
CID 113230544
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
5-nitro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)furan-2-carboxamide
CID 4643764
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-(4-anilinophenyl)-5-nitrofuran-2-carboxamide
CID 17146584
N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-5-nitrofuran-2-carboxamide
CID 112789500
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide
CID 24692016

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide (CID 17146040) is N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide is Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide?
The InChIKey is BGLBYAAKCBZKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6/c1-7-2-3-8(6-9(7)14(17)18)13-12(16)10-4-5-11(21-10)15(19)20/h2-6H,1H3,(H,13,16).
What are the key properties of N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide?
N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide has a molecular weight of 291.22 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 17146040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).