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

C9H7ClO4 — CID 87764801

IUPAC[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate
SMILESCOC1=CC(=C=O)C(OC(=O)Cl)C=C1
InChIInChI=1S/C9H7ClO4/c1-13-7-2-3-8(14-9(10)12)6(4-7)5-11/h2-4,8H,1H3
InChIKeyJOSPJIXJLBZJHM-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.59
Rot. Bonds2

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

[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate (PubChem CID 87764801) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate.

Molecular Properties

Compound Name[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate
PubChem CID87764801
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Name[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate
SMILESCOC1=CC(=C=O)C(OC(=O)Cl)C=C1
InChIInChI=1S/C9H7ClO4/c1-13-7-2-3-8(14-9(10)12)6(4-7)5-11/h2-4,8H,1H3
InChIKeyJOSPJIXJLBZJHM-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate?
The IUPAC name of [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate (CID 87764801) is [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate.
What is the SMILES notation for [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate?
The canonical SMILES for [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate is COC1=CC(=C=O)C(OC(=O)Cl)C=C1.
What is the InChIKey of [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate?
The InChIKey is JOSPJIXJLBZJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c1-13-7-2-3-8(14-9(10)12)6(4-7)5-11/h2-4,8H,1H3.
What are the key properties of [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate?
[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate has a molecular weight of 214.60 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate is sourced from PubChem (CID 87764801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).