(4-isocyanophenyl)methanimine

C8H6N2 — CID 59962702

IUPAC(4-isocyanophenyl)methanimine
SMILES[H]/N=C/c1ccc([N+]#[C-])cc1
InChIInChI=1S/C8H6N2/c1-10-8-4-2-7(6-9)3-5-8/h2-6,9H/b9-6+
InChIKeyLGILRELEBJBSSN-RMKNXTFCSA-N
MW130.15 g/mol
LogP2.24
Rot. Bonds1

About (4-isocyanophenyl)methanimine

(4-isocyanophenyl)methanimine (PubChem CID 59962702) has the molecular formula C8H6N2 and a molecular weight of 130.15 g/mol. Its IUPAC name is (4-isocyanophenyl)methanimine.

Molecular Properties

Compound Name(4-isocyanophenyl)methanimine
PubChem CID59962702
Molecular FormulaC8H6N2
Molecular Weight130.15 g/mol
Exact Mass130.05
IUPAC Name(4-isocyanophenyl)methanimine
SMILES[H]/N=C/c1ccc([N+]#[C-])cc1
InChIInChI=1S/C8H6N2/c1-10-8-4-2-7(6-9)3-5-8/h2-6,9H/b9-6+
InChIKeyLGILRELEBJBSSN-RMKNXTFCSA-N
XLogP2.24
TPSA28.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 52.24
H-Bond Donors ≤ 51
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 (4-isocyanophenyl)methanimine?
The IUPAC name of (4-isocyanophenyl)methanimine (CID 59962702) is (4-isocyanophenyl)methanimine.
What is the SMILES notation for (4-isocyanophenyl)methanimine?
The canonical SMILES for (4-isocyanophenyl)methanimine is [H]/N=C/c1ccc([N+]#[C-])cc1.
What is the InChIKey of (4-isocyanophenyl)methanimine?
The InChIKey is LGILRELEBJBSSN-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H6N2/c1-10-8-4-2-7(6-9)3-5-8/h2-6,9H/b9-6+.
What are the key properties of (4-isocyanophenyl)methanimine?
(4-isocyanophenyl)methanimine has a molecular weight of 130.15 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanophenyl)methanimine is sourced from PubChem (CID 59962702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).