[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate

C8H5ClO3 — CID 88744243

IUPAC[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate
SMILESO=C=C1C=CC=CC1OC(=O)Cl
InChIInChI=1S/C8H5ClO3/c9-8(11)12-7-4-2-1-3-6(7)5-10/h1-4,7H
InChIKeyARRXOARVJJMXNX-UHFFFAOYSA-N
MW184.58 g/mol
LogP1.61
Rot. Bonds1

About [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate

[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate (PubChem CID 88744243) has the molecular formula C8H5ClO3 and a molecular weight of 184.58 g/mol. Its IUPAC name is [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate.

Molecular Properties

Compound Name[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate
PubChem CID88744243
Molecular FormulaC8H5ClO3
Molecular Weight184.58 g/mol
Exact Mass183.99
IUPAC Name[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate
SMILESO=C=C1C=CC=CC1OC(=O)Cl
InChIInChI=1S/C8H5ClO3/c9-8(11)12-7-4-2-1-3-6(7)5-10/h1-4,7H
InChIKeyARRXOARVJJMXNX-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.58
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexa-1,5-dien-1-ylmethyl carbonochloridate
CID 57295223
(4-Ethylcyclohexa-2,4-dien-1-yl) acetate
CID 70281507
[4-Methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate
CID 87764801
(4-Ethenylcyclohexa-2,4-dien-1-yl) acetate
CID 91166638
(4-Methoxycyclohexa-1,5-dien-1-yl)methyl acetate
CID 123888917
1-Cyclohexa-1,5-dien-1-ylethyl acetate
CID 124025626
[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] carbonochloridate
CID 132033692
[(Z,2E)-2-ethylidenehex-3-enyl] carbonochloridate
CID 142348195
[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate
CID 146768055
(6-Methylcyclohexa-2,4-dien-1-yl) carbonochloridate
CID 148062287
[(3Z)-2-methylidenehexa-3,5-dienyl] carbonochloridate
CID 148937435
Cyclohexa-2,4-dien-1-yl carbonochloridate
CID 153589945

Frequently Asked Questions

What is the IUPAC name of [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate?
The IUPAC name of [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate (CID 88744243) is [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate.
What is the SMILES notation for [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate?
The canonical SMILES for [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate is O=C=C1C=CC=CC1OC(=O)Cl.
What is the InChIKey of [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate?
The InChIKey is ARRXOARVJJMXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO3/c9-8(11)12-7-4-2-1-3-6(7)5-10/h1-4,7H.
What are the key properties of [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate?
[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate has a molecular weight of 184.58 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate is sourced from PubChem (CID 88744243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).