(E)-2-isocyano-N-methyl-1-phenylethenamine

C10H10N2 — CID 10583060

IUPAC(E)-2-isocyano-N-methyl-1-phenylethenamine
SMILES[C-]#[N+]/C=C(/NC)c1ccccc1
InChIInChI=1S/C10H10N2/c1-11-8-10(12-2)9-6-4-3-5-7-9/h3-8,12H,2H3/b10-8+
InChIKeyWXTXVDDQIDLJRC-CSKARUKUSA-N
MW158.20 g/mol
LogP2.12
Rot. Bonds2

About (E)-2-isocyano-N-methyl-1-phenylethenamine

(E)-2-isocyano-N-methyl-1-phenylethenamine (PubChem CID 10583060) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is (E)-2-isocyano-N-methyl-1-phenylethenamine.

Molecular Properties

Compound Name(E)-2-isocyano-N-methyl-1-phenylethenamine
PubChem CID10583060
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name(E)-2-isocyano-N-methyl-1-phenylethenamine
SMILES[C-]#[N+]/C=C(/NC)c1ccccc1
InChIInChI=1S/C10H10N2/c1-11-8-10(12-2)9-6-4-3-5-7-9/h3-8,12H,2H3/b10-8+
InChIKeyWXTXVDDQIDLJRC-CSKARUKUSA-N
XLogP2.12
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-isocyano-N-methyl-1-phenylethenamine?
The IUPAC name of (E)-2-isocyano-N-methyl-1-phenylethenamine (CID 10583060) is (E)-2-isocyano-N-methyl-1-phenylethenamine.
What is the SMILES notation for (E)-2-isocyano-N-methyl-1-phenylethenamine?
The canonical SMILES for (E)-2-isocyano-N-methyl-1-phenylethenamine is [C-]#[N+]/C=C(/NC)c1ccccc1.
What is the InChIKey of (E)-2-isocyano-N-methyl-1-phenylethenamine?
The InChIKey is WXTXVDDQIDLJRC-CSKARUKUSA-N. The full InChI is InChI=1S/C10H10N2/c1-11-8-10(12-2)9-6-4-3-5-7-9/h3-8,12H,2H3/b10-8+.
What are the key properties of (E)-2-isocyano-N-methyl-1-phenylethenamine?
(E)-2-isocyano-N-methyl-1-phenylethenamine has a molecular weight of 158.20 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-isocyano-N-methyl-1-phenylethenamine is sourced from PubChem (CID 10583060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).