1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone

C14H14N2O4 — CID 47357912

IUPAC1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2ccoc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4/c1-10(17)12-3-4-13(14(7-12)16(18)19)15(2)8-11-5-6-20-9-11/h3-7,9H,8H2,1-2H3
InChIKeyPDVCXOLLWUYDGX-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.03
Rot. Bonds5

About 1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone

1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone (PubChem CID 47357912) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
PubChem CID47357912
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2ccoc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4/c1-10(17)12-3-4-13(14(7-12)16(18)19)15(2)8-11-5-6-20-9-11/h3-7,9H,8H2,1-2H3
InChIKeyPDVCXOLLWUYDGX-UHFFFAOYSA-N
XLogP3.03
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.03
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-[furan-3-ylmethyl(methyl)amino]-3-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

4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde
CID 61422393
1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622993
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 9338295
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 61216287
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone
CID 9113301
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612

Frequently Asked Questions

What is the IUPAC name of 1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone (CID 47357912) is 1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N(C)Cc2ccoc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone?
The InChIKey is PDVCXOLLWUYDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-10(17)12-3-4-13(14(7-12)16(18)19)15(2)8-11-5-6-20-9-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone?
1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone has a molecular weight of 274.28 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 47357912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).