3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene

C14H13Cl — CID 70019040

IUPAC3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene
SMILESC=CC1(Cl)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C14H13Cl/c1-2-14(15)10-8-13(9-11-14)12-6-4-3-5-7-12/h2-11,13H,1H2
InChIKeyRCTPNSPHJUMKTN-UHFFFAOYSA-N
MW216.71 g/mol
LogP4.06
Rot. Bonds2

About 3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene

3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene (PubChem CID 70019040) has the molecular formula C14H13Cl and a molecular weight of 216.71 g/mol. Its IUPAC name is 3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene
PubChem CID70019040
Molecular FormulaC14H13Cl
Molecular Weight216.71 g/mol
Exact Mass216.07
IUPAC Name3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene
SMILESC=CC1(Cl)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C14H13Cl/c1-2-14(15)10-8-13(9-11-14)12-6-4-3-5-7-12/h2-11,13H,1H2
InChIKeyRCTPNSPHJUMKTN-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3-diiodo-6-phenylcyclohexa-1,4-diene
CID 18000337
3,3-dibromo-6-phenylcyclohexa-1,4-diene
CID 67389672
3,3-dimethyl-6-phenylcyclohexa-1,4-diene
CID 22450605
(4-phenylcyclohexa-2,5-dien-1-yl)benzene
CID 5248482
3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene
CID 88597610
cyclopenta-2,4-dien-1-ylbenzene
CID 10917557
4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol
CID 67610479
3-ethyl-3-methoxy-6-phenylcyclohexa-1,4-diene
CID 173009151
3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene
CID 23205704
N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline
CID 146303544
2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid
CID 126737100
6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene
CID 173386390

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene?
The IUPAC name of 3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene (CID 70019040) is 3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene?
The canonical SMILES for 3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene is C=CC1(Cl)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene?
The InChIKey is RCTPNSPHJUMKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl/c1-2-14(15)10-8-13(9-11-14)12-6-4-3-5-7-12/h2-11,13H,1H2.
What are the key properties of 3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene?
3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene has a molecular weight of 216.71 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 70019040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).