1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride

C11H10ClN3O — CID 10105505

IUPAC1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride
SMILESCN1Cc2ccccc2C(C#N)N1C(=O)Cl
InChIInChI=1S/C11H10ClN3O/c1-14-7-8-4-2-3-5-9(8)10(6-13)15(14)11(12)16/h2-5,10H,7H2,1H3
InChIKeyMKPYIDHGBPKZHQ-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.27
Rot. Bonds

About 1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride

1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride (PubChem CID 10105505) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride.

Molecular Properties

Compound Name1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride
PubChem CID10105505
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride
SMILESCN1Cc2ccccc2C(C#N)N1C(=O)Cl
InChIInChI=1S/C11H10ClN3O/c1-14-7-8-4-2-3-5-9(8)10(6-13)15(14)11(12)16/h2-5,10H,7H2,1H3
InChIKeyMKPYIDHGBPKZHQ-UHFFFAOYSA-N
XLogP2.27
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride?
The IUPAC name of 1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride (CID 10105505) is 1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride.
What is the SMILES notation for 1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride?
The canonical SMILES for 1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride is CN1Cc2ccccc2C(C#N)N1C(=O)Cl.
What is the InChIKey of 1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride?
The InChIKey is MKPYIDHGBPKZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-14-7-8-4-2-3-5-9(8)10(6-13)15(14)11(12)16/h2-5,10H,7H2,1H3.
What are the key properties of 1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride?
1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride has a molecular weight of 235.67 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-methyl-1,4-dihydrophthalazine-2-carbonyl chloride is sourced from PubChem (CID 10105505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).