2-(1-phenylethylideneamino)acetonitrile

C10H10N2 — CID 10419442

IUPAC2-(1-phenylethylideneamino)acetonitrile
SMILESC/C(=N\CC#N)c1ccccc1
InChIInChI=1S/C10H10N2/c1-9(12-8-7-11)10-5-3-2-4-6-10/h2-6H,8H2,1H3/b12-9+
InChIKeyLTCNQSRCJTULDK-FMIVXFBMSA-N
MW158.20 g/mol
LogP2.02
Rot. Bonds2

About 2-(1-phenylethylideneamino)acetonitrile

2-(1-phenylethylideneamino)acetonitrile (PubChem CID 10419442) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(1-phenylethylideneamino)acetonitrile.

Molecular Properties

Compound Name2-(1-phenylethylideneamino)acetonitrile
PubChem CID10419442
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name2-(1-phenylethylideneamino)acetonitrile
SMILESC/C(=N\CC#N)c1ccccc1
InChIInChI=1S/C10H10N2/c1-9(12-8-7-11)10-5-3-2-4-6-10/h2-6H,8H2,1H3/b12-9+
InChIKeyLTCNQSRCJTULDK-FMIVXFBMSA-N
XLogP2.02
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethylideneamino)acetonitrile?
The IUPAC name of 2-(1-phenylethylideneamino)acetonitrile (CID 10419442) is 2-(1-phenylethylideneamino)acetonitrile.
What is the SMILES notation for 2-(1-phenylethylideneamino)acetonitrile?
The canonical SMILES for 2-(1-phenylethylideneamino)acetonitrile is C/C(=N\CC#N)c1ccccc1.
What is the InChIKey of 2-(1-phenylethylideneamino)acetonitrile?
The InChIKey is LTCNQSRCJTULDK-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H10N2/c1-9(12-8-7-11)10-5-3-2-4-6-10/h2-6H,8H2,1H3/b12-9+.
What are the key properties of 2-(1-phenylethylideneamino)acetonitrile?
2-(1-phenylethylideneamino)acetonitrile has a molecular weight of 158.20 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethylideneamino)acetonitrile is sourced from PubChem (CID 10419442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).