1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone

C16H16N2O5 — CID 158592782

IUPAC1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone
SMILESCOc1cc(C(=O)C/N=C/c2ccc([N+](=O)[O-])o2)cc(C)c1C
InChIInChI=1S/C16H16N2O5/c1-10-6-12(7-15(22-3)11(10)2)14(19)9-17-8-13-4-5-16(23-13)18(20)21/h4-8H,9H2,1-3H3/b17-8+
InChIKeyHXJAUEADZZBVJQ-CAOOACKPSA-N
MW316.31 g/mol
LogP3.12
Rot. Bonds6

About 1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone

1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone (PubChem CID 158592782) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone.

Molecular Properties

Compound Name1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone
PubChem CID158592782
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone
SMILESCOc1cc(C(=O)C/N=C/c2ccc([N+](=O)[O-])o2)cc(C)c1C
InChIInChI=1S/C16H16N2O5/c1-10-6-12(7-15(22-3)11(10)2)14(19)9-17-8-13-4-5-16(23-13)18(20)21/h4-8H,9H2,1-3H3/b17-8+
InChIKeyHXJAUEADZZBVJQ-CAOOACKPSA-N
XLogP3.12
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 71329734
2-methoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 3612541
3-amino-1-(3-methoxy-4,5-dimethylphenyl)propan-1-one
CID 117295954
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 28628696
ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 134102406
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804
N-[(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3609120
ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate
CID 122707400
(Z)-N-(5,6-dimethylbenzimidazol-1-yl)-1-(5-nitrofuran-2-yl)methanimine
CID 5413544
3-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 5404081
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone?
The IUPAC name of 1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone (CID 158592782) is 1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone.
What is the SMILES notation for 1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone?
The canonical SMILES for 1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone is COc1cc(C(=O)C/N=C/c2ccc([N+](=O)[O-])o2)cc(C)c1C.
What is the InChIKey of 1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone?
The InChIKey is HXJAUEADZZBVJQ-CAOOACKPSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10-6-12(7-15(22-3)11(10)2)14(19)9-17-8-13-4-5-16(23-13)18(20)21/h4-8H,9H2,1-3H3/b17-8+.
What are the key properties of 1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone?
1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone has a molecular weight of 316.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone is sourced from PubChem (CID 158592782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).