1,4-dioxocine-6-carbonyl chloride

C7H5ClO3 — CID 12857464

IUPAC1,4-dioxocine-6-carbonyl chloride
SMILESO=C(Cl)c1ccoccoc1
InChIInChI=1S/C7H5ClO3/c8-7(9)6-1-2-10-3-4-11-5-6/h1-5H/b2-1-,4-3-,6-5+
InChIKeyNTEKBRKOSBKKOY-LUMWGQSVSA-N
MW172.57 g/mol
LogP2.38
Rot. Bonds1

About 1,4-dioxocine-6-carbonyl chloride

1,4-dioxocine-6-carbonyl chloride (PubChem CID 12857464) has the molecular formula C7H5ClO3 and a molecular weight of 172.57 g/mol. Its IUPAC name is 1,4-dioxocine-6-carbonyl chloride.

Molecular Properties

Compound Name1,4-dioxocine-6-carbonyl chloride
PubChem CID12857464
Molecular FormulaC7H5ClO3
Molecular Weight172.57 g/mol
Exact Mass171.99
IUPAC Name1,4-dioxocine-6-carbonyl chloride
SMILESO=C(Cl)c1ccoccoc1
InChIInChI=1S/C7H5ClO3/c8-7(9)6-1-2-10-3-4-11-5-6/h1-5H/b2-1-,4-3-,6-5+
InChIKeyNTEKBRKOSBKKOY-LUMWGQSVSA-N
XLogP2.38
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,4-dioxocine-6-carbonyl chloride?
The IUPAC name of 1,4-dioxocine-6-carbonyl chloride (CID 12857464) is 1,4-dioxocine-6-carbonyl chloride.
What is the SMILES notation for 1,4-dioxocine-6-carbonyl chloride?
The canonical SMILES for 1,4-dioxocine-6-carbonyl chloride is O=C(Cl)c1ccoccoc1.
What is the InChIKey of 1,4-dioxocine-6-carbonyl chloride?
The InChIKey is NTEKBRKOSBKKOY-LUMWGQSVSA-N. The full InChI is InChI=1S/C7H5ClO3/c8-7(9)6-1-2-10-3-4-11-5-6/h1-5H/b2-1-,4-3-,6-5+.
What are the key properties of 1,4-dioxocine-6-carbonyl chloride?
1,4-dioxocine-6-carbonyl chloride has a molecular weight of 172.57 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxocine-6-carbonyl chloride is sourced from PubChem (CID 12857464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).