(2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile

C18H11ClN2 — CID 159342387

IUPAC(2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C(/Cl)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H11ClN2/c1-21-18(13-20)17(19)12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12H/b18-17+
InChIKeyLFKZYWCOFIPWAQ-ISLYRVAYSA-N
MW290.75 g/mol
LogP5.01
Rot. Bonds3

About (2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile

(2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile (PubChem CID 159342387) has the molecular formula C18H11ClN2 and a molecular weight of 290.75 g/mol. Its IUPAC name is (2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile
PubChem CID159342387
Molecular FormulaC18H11ClN2
Molecular Weight290.75 g/mol
Exact Mass290.06
IUPAC Name(2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C(/Cl)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H11ClN2/c1-21-18(13-20)17(19)12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12H/b18-17+
InChIKeyLFKZYWCOFIPWAQ-ISLYRVAYSA-N
XLogP5.01
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.75
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile?
The IUPAC name of (2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile (CID 159342387) is (2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile?
The canonical SMILES for (2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile is [C-]#[N+]/C(C#N)=C(/Cl)C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile?
The InChIKey is LFKZYWCOFIPWAQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H11ClN2/c1-21-18(13-20)17(19)12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12H/b18-17+.
What are the key properties of (2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile?
(2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile has a molecular weight of 290.75 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile is sourced from PubChem (CID 159342387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).