3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide

C13H13N3O4 — CID 43778796

IUPAC3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNCc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C13H13N3O4/c14-13(17)10-3-1-2-9(6-10)7-15-8-11-4-5-12(20-11)16(18)19/h1-6,15H,7-8H2,(H2,14,17)
InChIKeyNBKIWLPKNCVURY-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.58
Rot. Bonds6

About 3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide

3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide (PubChem CID 43778796) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide
PubChem CID43778796
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNCc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C13H13N3O4/c14-13(17)10-3-1-2-9(6-10)7-15-8-11-4-5-12(20-11)16(18)19/h1-6,15H,7-8H2,(H2,14,17)
InChIKeyNBKIWLPKNCVURY-UHFFFAOYSA-N
XLogP1.58
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.58
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'}

Analyze 3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide 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-methyl-3-[(5-nitrofuran-2-yl)methylamino]benzamide
CID 43767535
N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62504349
3-[[(2-ethylphenyl)methylamino]methyl]benzamide
CID 62391737
3-[(1,3-thiazol-5-ylmethylamino)methyl]benzamide
CID 55109901
3-[(3-carbamoylphenyl)methylamino]propanoic acid
CID 43466251
3-[(carbamoylamino)methyl]benzamide
CID 166184789
3-[[(4-cyanophenyl)methylamino]methyl]benzamide
CID 43664709
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608875
3-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]benzamide
CID 114153512
ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
CID 60811614
1-(5-nitrofuran-2-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 60999790
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide?
The IUPAC name of 3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide (CID 43778796) is 3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide.
What is the SMILES notation for 3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide?
The canonical SMILES for 3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide is NC(=O)c1cccc(CNCc2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of 3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide?
The InChIKey is NBKIWLPKNCVURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-13(17)10-3-1-2-9(6-10)7-15-8-11-4-5-12(20-11)16(18)19/h1-6,15H,7-8H2,(H2,14,17).
What are the key properties of 3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide?
3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide has a molecular weight of 275.26 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-nitrofuran-2-yl)methylamino]methyl]benzamide is sourced from PubChem (CID 43778796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).