cyclohexa-1,3-dien-1-ylmethyl carbonochloridate

C8H9ClO2 — CID 89035104

IUPACcyclohexa-1,3-dien-1-ylmethyl carbonochloridate
SMILESO=C(Cl)OCC1=CC=CCC1
InChIInChI=1S/C8H9ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-2,4H,3,5-6H2
InChIKeyMGRUGPSIAZKJJA-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.64
Rot. Bonds2

About cyclohexa-1,3-dien-1-ylmethyl carbonochloridate

cyclohexa-1,3-dien-1-ylmethyl carbonochloridate (PubChem CID 89035104) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-ylmethyl carbonochloridate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-ylmethyl carbonochloridate
PubChem CID89035104
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Namecyclohexa-1,3-dien-1-ylmethyl carbonochloridate
SMILESO=C(Cl)OCC1=CC=CCC1
InChIInChI=1S/C8H9ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-2,4H,3,5-6H2
InChIKeyMGRUGPSIAZKJJA-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-ylmethyl carbonochloridate?
The IUPAC name of cyclohexa-1,3-dien-1-ylmethyl carbonochloridate (CID 89035104) is cyclohexa-1,3-dien-1-ylmethyl carbonochloridate.
What is the SMILES notation for cyclohexa-1,3-dien-1-ylmethyl carbonochloridate?
The canonical SMILES for cyclohexa-1,3-dien-1-ylmethyl carbonochloridate is O=C(Cl)OCC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-ylmethyl carbonochloridate?
The InChIKey is MGRUGPSIAZKJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-2,4H,3,5-6H2.
What are the key properties of cyclohexa-1,3-dien-1-ylmethyl carbonochloridate?
cyclohexa-1,3-dien-1-ylmethyl carbonochloridate has a molecular weight of 172.61 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-ylmethyl carbonochloridate is sourced from PubChem (CID 89035104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).