N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide

C13H13N3O4 — CID 43600991

IUPACN-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCNCc1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H13N3O4/c1-14-8-9-4-2-3-5-10(9)15-13(17)11-6-7-12(20-11)16(18)19/h2-7,14H,8H2,1H3,(H,15,17)
InChIKeyHNILUMRLJVOABJ-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.16
Rot. Bonds5

About N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide

N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 43600991) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID43600991
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC NameN-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCNCc1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H13N3O4/c1-14-8-9-4-2-3-5-10(9)15-13(17)11-6-7-12(20-11)16(18)19/h2-7,14H,8H2,1H3,(H,15,17)
InChIKeyHNILUMRLJVOABJ-UHFFFAOYSA-N
XLogP2.16
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.16
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

N-(2-acetylphenyl)-5-nitrofuran-2-carboxamide
CID 17146683
N-(2-iodophenyl)-5-nitrofuran-2-carboxamide
CID 3269060
methyl 2-[(5-nitrofuran-2-carbonyl)amino]benzoate
CID 770812
5-nitro-N-(2-phenylphenyl)furan-2-carboxamide
CID 23829547
N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide
CID 114304944
5-nitro-N-(2-sulfamoylphenyl)furan-2-carboxamide
CID 61128250
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
N-[2-(methylaminomethyl)phenyl]-1-benzofuran-2-carboxamide
CID 43600967
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
5-nitro-N-[2-(2-phenylethylcarbamoyl)phenyl]furan-2-carboxamide
CID 51148461
N-(2-bromo-3-chlorophenyl)-5-nitrofuran-2-carboxamide
CID 103479831
N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-5-nitrofuran-2-carboxamide
CID 30898789

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide (CID 43600991) is N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide is CNCc1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is HNILUMRLJVOABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-14-8-9-4-2-3-5-10(9)15-13(17)11-6-7-12(20-11)16(18)19/h2-7,14H,8H2,1H3,(H,15,17).
What are the key properties of N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide?
N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 275.26 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 43600991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).