1-chloro-4-methylcyclohexa-1,3-diene

C7H9Cl — CID 20511479

IUPAC1-chloro-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(Cl)CC1
InChIInChI=1S/C7H9Cl/c1-6-2-4-7(8)5-3-6/h2,4H,3,5H2,1H3
InChIKeyIAGZWJRBASNBNA-UHFFFAOYSA-N
MW128.60 g/mol
LogP2.85
Rot. Bonds

About 1-chloro-4-methylcyclohexa-1,3-diene

1-chloro-4-methylcyclohexa-1,3-diene (PubChem CID 20511479) has the molecular formula C7H9Cl and a molecular weight of 128.60 g/mol. Its IUPAC name is 1-chloro-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-4-methylcyclohexa-1,3-diene
PubChem CID20511479
Molecular FormulaC7H9Cl
Molecular Weight128.60 g/mol
Exact Mass128.04
IUPAC Name1-chloro-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(Cl)CC1
InChIInChI=1S/C7H9Cl/c1-6-2-4-7(8)5-3-6/h2,4H,3,5H2,1H3
InChIKeyIAGZWJRBASNBNA-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.60
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-4-methylcyclohexa-1,3-diene (CID 20511479) is 1-chloro-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-4-methylcyclohexa-1,3-diene is CC1=CC=C(Cl)CC1.
What is the InChIKey of 1-chloro-4-methylcyclohexa-1,3-diene?
The InChIKey is IAGZWJRBASNBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl/c1-6-2-4-7(8)5-3-6/h2,4H,3,5H2,1H3.
What are the key properties of 1-chloro-4-methylcyclohexa-1,3-diene?
1-chloro-4-methylcyclohexa-1,3-diene has a molecular weight of 128.60 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 20511479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).