4-oxo-3H-phthalazine-5-carbonyl chloride

C9H5ClN2O2 — CID 119092458

IUPAC4-oxo-3H-phthalazine-5-carbonyl chloride
SMILESO=C(Cl)c1cccc2cn[nH]c(=O)c12
InChIInChI=1S/C9H5ClN2O2/c10-8(13)6-3-1-2-5-4-11-12-9(14)7(5)6/h1-4H,(H,12,14)
InChIKeyCENHHVVBXPYYOW-UHFFFAOYSA-N
MW208.60 g/mol
LogP1.30
Rot. Bonds1

About 4-oxo-3H-phthalazine-5-carbonyl chloride

4-oxo-3H-phthalazine-5-carbonyl chloride (PubChem CID 119092458) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is 4-oxo-3H-phthalazine-5-carbonyl chloride.

Molecular Properties

Compound Name4-oxo-3H-phthalazine-5-carbonyl chloride
PubChem CID119092458
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name4-oxo-3H-phthalazine-5-carbonyl chloride
SMILESO=C(Cl)c1cccc2cn[nH]c(=O)c12
InChIInChI=1S/C9H5ClN2O2/c10-8(13)6-3-1-2-5-4-11-12-9(14)7(5)6/h1-4H,(H,12,14)
InChIKeyCENHHVVBXPYYOW-UHFFFAOYSA-N
XLogP1.30
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 4-oxo-3H-phthalazine-5-carbonyl chloride?
The IUPAC name of 4-oxo-3H-phthalazine-5-carbonyl chloride (CID 119092458) is 4-oxo-3H-phthalazine-5-carbonyl chloride.
What is the SMILES notation for 4-oxo-3H-phthalazine-5-carbonyl chloride?
The canonical SMILES for 4-oxo-3H-phthalazine-5-carbonyl chloride is O=C(Cl)c1cccc2cn[nH]c(=O)c12.
What is the InChIKey of 4-oxo-3H-phthalazine-5-carbonyl chloride?
The InChIKey is CENHHVVBXPYYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-8(13)6-3-1-2-5-4-11-12-9(14)7(5)6/h1-4H,(H,12,14).
What are the key properties of 4-oxo-3H-phthalazine-5-carbonyl chloride?
4-oxo-3H-phthalazine-5-carbonyl chloride has a molecular weight of 208.60 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3H-phthalazine-5-carbonyl chloride is sourced from PubChem (CID 119092458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).