1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone

C15H16N2O4 — CID 104529580

IUPAC1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2ccoc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4/c1-10(18)14-5-4-13(8-15(14)17(19)20)16(3)9-12-6-7-21-11(12)2/h4-8H,9H2,1-3H3
InChIKeyKJIDQWCZUHTTFX-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone

1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone (PubChem CID 104529580) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
PubChem CID104529580
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2ccoc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4/c1-10(18)14-5-4-13(8-15(14)17(19)20)16(3)9-12-6-7-21-11(12)2/h4-8H,9H2,1-3H3
InChIKeyKJIDQWCZUHTTFX-UHFFFAOYSA-N
XLogP3.34
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
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 1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone 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

1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone
CID 104529552
1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone
CID 82966959
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655
3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline
CID 80752921
4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 61426456
6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-2-carboxylic acid
CID 114403775
1-[5-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanol
CID 115964400
2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide
CID 55154521
methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate
CID 100700234
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide
CID 122157909

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone (CID 104529580) is 1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone is CC(=O)c1ccc(N(C)Cc2ccoc2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone?
The InChIKey is KJIDQWCZUHTTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10(18)14-5-4-13(8-15(14)17(19)20)16(3)9-12-6-7-21-11(12)2/h4-8H,9H2,1-3H3.
What are the key properties of 1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone?
1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone has a molecular weight of 288.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104529580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).