N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine

C16H12N2O2 — CID 142621639

IUPACN-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine
SMILESC#Cc1cccc(/N=C/c2cc(N=O)ccc2OC)c1
InChIInChI=1S/C16H12N2O2/c1-3-12-5-4-6-14(9-12)17-11-13-10-15(18-19)7-8-16(13)20-2/h1,4-11H,2H3/b17-11+
InChIKeyCATOAOKWQICLAW-GZTJUZNOSA-N
MW264.28 g/mol
LogP3.83
Rot. Bonds4

About N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine

N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine (PubChem CID 142621639) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine
PubChem CID142621639
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC NameN-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine
SMILESC#Cc1cccc(/N=C/c2cc(N=O)ccc2OC)c1
InChIInChI=1S/C16H12N2O2/c1-3-12-5-4-6-14(9-12)17-11-13-10-15(18-19)7-8-16(13)20-2/h1,4-11H,2H3/b17-11+
InChIKeyCATOAOKWQICLAW-GZTJUZNOSA-N
XLogP3.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine?
The IUPAC name of N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine (CID 142621639) is N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine.
What is the SMILES notation for N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine?
The canonical SMILES for N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine is C#Cc1cccc(/N=C/c2cc(N=O)ccc2OC)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine?
The InChIKey is CATOAOKWQICLAW-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-3-12-5-4-6-14(9-12)17-11-13-10-15(18-19)7-8-16(13)20-2/h1,4-11H,2H3/b17-11+.
What are the key properties of N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine?
N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine has a molecular weight of 264.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine is sourced from PubChem (CID 142621639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).