2-chlorocyclohexa-1,3-diene

C6H7Cl — CID 12856519

IUPAC2-chlorocyclohexa-1,3-diene
SMILESClC1=CCCC=C1
InChIInChI=1S/C6H7Cl/c7-6-4-2-1-3-5-6/h2,4-5H,1,3H2
InChIKeyVDTIPXHUQNVZKC-UHFFFAOYSA-N
MW114.57 g/mol
LogP2.46
Rot. Bonds

About 2-chlorocyclohexa-1,3-diene

2-chlorocyclohexa-1,3-diene (PubChem CID 12856519) has the molecular formula C6H7Cl and a molecular weight of 114.57 g/mol. Its IUPAC name is 2-chlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chlorocyclohexa-1,3-diene
PubChem CID12856519
Molecular FormulaC6H7Cl
Molecular Weight114.57 g/mol
Exact Mass114.02
IUPAC Name2-chlorocyclohexa-1,3-diene
SMILESClC1=CCCC=C1
InChIInChI=1S/C6H7Cl/c7-6-4-2-1-3-5-6/h2,4-5H,1,3H2
InChIKeyVDTIPXHUQNVZKC-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.57
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-chlorocyclohexa-1,3-diene?
The IUPAC name of 2-chlorocyclohexa-1,3-diene (CID 12856519) is 2-chlorocyclohexa-1,3-diene.
What is the SMILES notation for 2-chlorocyclohexa-1,3-diene?
The canonical SMILES for 2-chlorocyclohexa-1,3-diene is ClC1=CCCC=C1.
What is the InChIKey of 2-chlorocyclohexa-1,3-diene?
The InChIKey is VDTIPXHUQNVZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl/c7-6-4-2-1-3-5-6/h2,4-5H,1,3H2.
What are the key properties of 2-chlorocyclohexa-1,3-diene?
2-chlorocyclohexa-1,3-diene has a molecular weight of 114.57 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorocyclohexa-1,3-diene is sourced from PubChem (CID 12856519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).