5-chloro-5-prop-1-enylcyclohexa-1,3-diene

C9H11Cl — CID 150718617

IUPAC5-chloro-5-prop-1-enylcyclohexa-1,3-diene
SMILESCC=CC1(Cl)C=CC=CC1
InChIInChI=1S/C9H11Cl/c1-2-6-9(10)7-4-3-5-8-9/h2-7H,8H2,1H3
InChIKeyJPJWCGVPEVYGCU-UHFFFAOYSA-N
MW154.64 g/mol
LogP3.06
Rot. Bonds1

About 5-chloro-5-prop-1-enylcyclohexa-1,3-diene

5-chloro-5-prop-1-enylcyclohexa-1,3-diene (PubChem CID 150718617) has the molecular formula C9H11Cl and a molecular weight of 154.64 g/mol. Its IUPAC name is 5-chloro-5-prop-1-enylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-5-prop-1-enylcyclohexa-1,3-diene
PubChem CID150718617
Molecular FormulaC9H11Cl
Molecular Weight154.64 g/mol
Exact Mass154.05
IUPAC Name5-chloro-5-prop-1-enylcyclohexa-1,3-diene
SMILESCC=CC1(Cl)C=CC=CC1
InChIInChI=1S/C9H11Cl/c1-2-6-9(10)7-4-3-5-8-9/h2-7H,8H2,1H3
InChIKeyJPJWCGVPEVYGCU-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 53.06
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

(NE)-N-[(1-chlorocyclohexa-2,4-dien-1-yl)methylidene]hydroxylamine
CID 19876896
cyclohexa-2,4-diene-1,1-diamine;methanamine
CID 174570033
1-chlorocyclohexa-2,4-diene-1-thiol
CID 155669989
5-chloro-5-(1-chlorocyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene
CID 163604967
[[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene
CID 86744755
spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992
CID 163995556
CID 163995556
cyclohexa-2,4-diene-1,1-diamine;tetrahydrochloride
CID 19421136
(1R)-1-ethylcyclohexa-2,4-dien-1-amine
CID 44624339
1-tert-butylcyclohexa-2,4-dien-1-amine
CID 150805435
(1-methylcyclohexa-2,4-dien-1-yl)hydrazine
CID 66545334
(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
CID 87989743

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-prop-1-enylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-5-prop-1-enylcyclohexa-1,3-diene (CID 150718617) is 5-chloro-5-prop-1-enylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-5-prop-1-enylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-5-prop-1-enylcyclohexa-1,3-diene is CC=CC1(Cl)C=CC=CC1.
What is the InChIKey of 5-chloro-5-prop-1-enylcyclohexa-1,3-diene?
The InChIKey is JPJWCGVPEVYGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl/c1-2-6-9(10)7-4-3-5-8-9/h2-7H,8H2,1H3.
What are the key properties of 5-chloro-5-prop-1-enylcyclohexa-1,3-diene?
5-chloro-5-prop-1-enylcyclohexa-1,3-diene has a molecular weight of 154.64 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-prop-1-enylcyclohexa-1,3-diene is sourced from PubChem (CID 150718617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).