cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate

C9H9ClO2 — CID 123212079

IUPACcyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate
SMILESO=C(Cl)OCC1=CC=CC=CC1
InChIInChI=1S/C9H9ClO2/c10-9(11)12-7-8-5-3-1-2-4-6-8/h1-5H,6-7H2
InChIKeyQDCMUWLWMRHZKB-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.80
Rot. Bonds2

About cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate

cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate (PubChem CID 123212079) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate.

Molecular Properties

Compound Namecyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate
PubChem CID123212079
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Namecyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate
SMILESO=C(Cl)OCC1=CC=CC=CC1
InChIInChI=1S/C9H9ClO2/c10-9(11)12-7-8-5-3-1-2-4-6-8/h1-5H,6-7H2
InChIKeyQDCMUWLWMRHZKB-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate?
The IUPAC name of cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate (CID 123212079) is cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate.
What is the SMILES notation for cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate?
The canonical SMILES for cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate is O=C(Cl)OCC1=CC=CC=CC1.
What is the InChIKey of cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate?
The InChIKey is QDCMUWLWMRHZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c10-9(11)12-7-8-5-3-1-2-4-6-8/h1-5H,6-7H2.
What are the key properties of cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate?
cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate has a molecular weight of 184.62 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-trien-1-ylmethyl carbonochloridate is sourced from PubChem (CID 123212079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).