2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile

C14H8Cl2N2 — CID 143642293

IUPAC2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile
SMILES[H]N=C1C=CC(=C(C#N)c2c(Cl)cccc2Cl)C=C1
InChIInChI=1S/C14H8Cl2N2/c15-12-2-1-3-13(16)14(12)11(8-17)9-4-6-10(18)7-5-9/h1-7,18H/b11-9-,18-10+
InChIKeyROTFDFVRHJWXMQ-GWNMMOMOSA-N
MW275.14 g/mol
LogP4.42
Rot. Bonds1

About 2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile

2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile (PubChem CID 143642293) has the molecular formula C14H8Cl2N2 and a molecular weight of 275.14 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile
PubChem CID143642293
Molecular FormulaC14H8Cl2N2
Molecular Weight275.14 g/mol
Exact Mass274.01
IUPAC Name2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile
SMILES[H]N=C1C=CC(=C(C#N)c2c(Cl)cccc2Cl)C=C1
InChIInChI=1S/C14H8Cl2N2/c15-12-2-1-3-13(16)14(12)11(8-17)9-4-6-10(18)7-5-9/h1-7,18H/b11-9-,18-10+
InChIKeyROTFDFVRHJWXMQ-GWNMMOMOSA-N
XLogP4.42
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile?
The IUPAC name of 2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile (CID 143642293) is 2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile?
The canonical SMILES for 2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile is [H]N=C1C=CC(=C(C#N)c2c(Cl)cccc2Cl)C=C1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile?
The InChIKey is ROTFDFVRHJWXMQ-GWNMMOMOSA-N. The full InChI is InChI=1S/C14H8Cl2N2/c15-12-2-1-3-13(16)14(12)11(8-17)9-4-6-10(18)7-5-9/h1-7,18H/b11-9-,18-10+.
What are the key properties of 2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile?
2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile has a molecular weight of 275.14 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile is sourced from PubChem (CID 143642293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).