1-chloro-4,7-dimethylcyclohepta-1,3,5-triene

C9H11Cl — CID 123998921

IUPAC1-chloro-4,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC=C(Cl)C(C)C=C1
InChIInChI=1S/C9H11Cl/c1-7-3-5-8(2)9(10)6-4-7/h3-6,8H,1-2H3
InChIKeyQBXLEOHMIRHIJU-UHFFFAOYSA-N
MW154.64 g/mol
LogP3.26
Rot. Bonds

About 1-chloro-4,7-dimethylcyclohepta-1,3,5-triene

1-chloro-4,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 123998921) has the molecular formula C9H11Cl and a molecular weight of 154.64 g/mol. Its IUPAC name is 1-chloro-4,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-chloro-4,7-dimethylcyclohepta-1,3,5-triene
PubChem CID123998921
Molecular FormulaC9H11Cl
Molecular Weight154.64 g/mol
Exact Mass154.05
IUPAC Name1-chloro-4,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC=C(Cl)C(C)C=C1
InChIInChI=1S/C9H11Cl/c1-7-3-5-8(2)9(10)6-4-7/h3-6,8H,1-2H3
InChIKeyQBXLEOHMIRHIJU-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-chloro-3,7-dimethylcyclohepta-1,3,5-triene
CID 143627296
7-fluoro-3-methylcyclohepta-1,3,5-triene
CID 126632943
1,2,5-trimethylcyclopenta-1,3-diene;zirconium
CID 174480219
(5R)-2-chloro-1,5-dimethylcyclohexa-1,3-diene
CID 130391076
(5R)-4-chloro-5-methylcyclohexa-1,3-dien-1-ol
CID 88993878
1,5-dimethylcyclopenta-1,3-diene;platinum
CID 175013405
1,4,5-trimethyl-1H-indene
CID 58813834
4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene
CID 175631703
5-fluoro-2,6-dimethylcyclohexa-1,3-diene
CID 89049672
4-chloro-1-methyl-1H-indene
CID 141174083
3,6-dimethylcyclohexa-2,4-dien-1-ol
CID 154059355
(1S)-2-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 67478277

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 1-chloro-4,7-dimethylcyclohepta-1,3,5-triene (CID 123998921) is 1-chloro-4,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-chloro-4,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-chloro-4,7-dimethylcyclohepta-1,3,5-triene is CC1=CC=C(Cl)C(C)C=C1.
What is the InChIKey of 1-chloro-4,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is QBXLEOHMIRHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl/c1-7-3-5-8(2)9(10)6-4-7/h3-6,8H,1-2H3.
What are the key properties of 1-chloro-4,7-dimethylcyclohepta-1,3,5-triene?
1-chloro-4,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 154.64 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123998921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).