N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine

C13H12N2O5 — CID 71329734

IUPACN-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine
SMILESCOc1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C13H12N2O5/c1-18-11-5-3-9(7-12(11)19-2)14-8-10-4-6-13(20-10)15(16)17/h3-8H,1-2H3/b14-8+
InChIKeyBMZCAUQKVZIGOK-RIYZIHGNSA-N
MW276.25 g/mol
LogP2.96
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine

N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine (PubChem CID 71329734) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine
PubChem CID71329734
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC NameN-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine
SMILESCOc1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C13H12N2O5/c1-18-11-5-3-9(7-12(11)19-2)14-8-10-4-6-13(20-10)15(16)17/h3-8H,1-2H3/b14-8+
InChIKeyBMZCAUQKVZIGOK-RIYZIHGNSA-N
XLogP2.96
TPSA87.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.96
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

4-[(5-nitrofuran-2-yl)methylideneamino]aniline
CID 54597944
N-(4-ethylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 23825355
1-(4-chloro-3-nitrophenyl)-N-(3,4-dimethoxyphenyl)methanimine
CID 758987
N-(3-chloro-4-piperidin-1-ylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 4576176
N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 1223760
5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one
CID 4058017
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920
1-(3-methoxy-4,5-dimethylphenyl)-2-[(5-nitrofuran-2-yl)methylideneamino]ethanone
CID 158592782
2-methoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 3612541
N-(3-chloro-4-methoxyphenyl)-1-(4-nitrophenyl)methanimine
CID 964364
4-(2,5-dimethoxyphenyl)-N-(3-methoxyphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23903751
2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine
CID 61080311

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine (CID 71329734) is N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine is COc1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine?
The InChIKey is BMZCAUQKVZIGOK-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-18-11-5-3-9(7-12(11)19-2)14-8-10-4-6-13(20-10)15(16)17/h3-8H,1-2H3/b14-8+.
What are the key properties of N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine?
N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine has a molecular weight of 276.25 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine is sourced from PubChem (CID 71329734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).