N-(4-isocyano-3-methylphenyl)ethanimine

C10H10N2 — CID 149444438

IUPACN-(4-isocyano-3-methylphenyl)ethanimine
SMILES[C-]#[N+]c1ccc(/N=C/C)cc1C
InChIInChI=1S/C10H10N2/c1-4-12-9-5-6-10(11-3)8(2)7-9/h4-7H,1-2H3/b12-4+
InChIKeyYWKBJAMPNQNTCO-UUILKARUSA-N
MW158.20 g/mol
LogP3.27
Rot. Bonds1

About N-(4-isocyano-3-methylphenyl)ethanimine

N-(4-isocyano-3-methylphenyl)ethanimine (PubChem CID 149444438) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is N-(4-isocyano-3-methylphenyl)ethanimine.

Molecular Properties

Compound NameN-(4-isocyano-3-methylphenyl)ethanimine
PubChem CID149444438
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC NameN-(4-isocyano-3-methylphenyl)ethanimine
SMILES[C-]#[N+]c1ccc(/N=C/C)cc1C
InChIInChI=1S/C10H10N2/c1-4-12-9-5-6-10(11-3)8(2)7-9/h4-7H,1-2H3/b12-4+
InChIKeyYWKBJAMPNQNTCO-UUILKARUSA-N
XLogP3.27
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-isocyano-3-methylphenyl)ethanimine?
The IUPAC name of N-(4-isocyano-3-methylphenyl)ethanimine (CID 149444438) is N-(4-isocyano-3-methylphenyl)ethanimine.
What is the SMILES notation for N-(4-isocyano-3-methylphenyl)ethanimine?
The canonical SMILES for N-(4-isocyano-3-methylphenyl)ethanimine is [C-]#[N+]c1ccc(/N=C/C)cc1C.
What is the InChIKey of N-(4-isocyano-3-methylphenyl)ethanimine?
The InChIKey is YWKBJAMPNQNTCO-UUILKARUSA-N. The full InChI is InChI=1S/C10H10N2/c1-4-12-9-5-6-10(11-3)8(2)7-9/h4-7H,1-2H3/b12-4+.
What are the key properties of N-(4-isocyano-3-methylphenyl)ethanimine?
N-(4-isocyano-3-methylphenyl)ethanimine has a molecular weight of 158.20 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyano-3-methylphenyl)ethanimine is sourced from PubChem (CID 149444438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).