(7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene

C7H7Cl — CID 101260037

IUPAC(7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene
SMILESCl[C@@H]1C2=CC=CCC21
InChIInChI=1S/C7H7Cl/c8-7-5-3-1-2-4-6(5)7/h1-3,6-7H,4H2/t6?,7-/m1/s1
InChIKeyXDWOOEZEHITHRD-COBSHVIPSA-N
MW126.59 g/mol
LogP2.11
Rot. Bonds

About (7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene

(7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene (PubChem CID 101260037) has the molecular formula C7H7Cl and a molecular weight of 126.59 g/mol. Its IUPAC name is (7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene.

Molecular Properties

Compound Name(7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene
PubChem CID101260037
Molecular FormulaC7H7Cl
Molecular Weight126.59 g/mol
Exact Mass126.02
IUPAC Name(7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene
SMILESCl[C@@H]1C2=CC=CCC21
InChIInChI=1S/C7H7Cl/c8-7-5-3-1-2-4-6(5)7/h1-3,6-7H,4H2/t6?,7-/m1/s1
InChIKeyXDWOOEZEHITHRD-COBSHVIPSA-N
XLogP2.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.59
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Chloropropyl)-6-methylcyclohexa-1,3-diene
CID 139318110
5-Chloro-2-(cyclopropylmethyl)cyclohexa-1,3-diene
CID 145217349
(7-Chloro-1-bicyclo[4.1.0]hepta-2,4-dienyl)sulfanium
CID 163979689
7,7-Dichlorobicyclo[4.1.0]hepta-2,4-diene
CID 45090741
7-Chlorobicyclo[4.1.0]hepta-2,4-diene-1-thiol
CID 163979690

Frequently Asked Questions

What is the IUPAC name of (7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene?
The IUPAC name of (7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene (CID 101260037) is (7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene.
What is the SMILES notation for (7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene?
The canonical SMILES for (7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene is Cl[C@@H]1C2=CC=CCC21.
What is the InChIKey of (7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene?
The InChIKey is XDWOOEZEHITHRD-COBSHVIPSA-N. The full InChI is InChI=1S/C7H7Cl/c8-7-5-3-1-2-4-6(5)7/h1-3,6-7H,4H2/t6?,7-/m1/s1.
What are the key properties of (7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene?
(7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene has a molecular weight of 126.59 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-chlorobicyclo[4.1.0]hepta-1,3-diene is sourced from PubChem (CID 101260037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).