1-methylindazole-3-carbonyl chloride

C9H7ClN2O — CID 7022055

IUPAC1-methylindazole-3-carbonyl chloride
SMILESCn1nc(C(=O)Cl)c2ccccc21
InChIInChI=1S/C9H7ClN2O/c1-12-7-5-3-2-4-6(7)8(11-12)9(10)13/h2-5H,1H3
InChIKeyNPNWVMBPSINFBV-UHFFFAOYSA-N
MW194.62 g/mol
LogP1.95
Rot. Bonds1

About 1-methylindazole-3-carbonyl chloride

1-methylindazole-3-carbonyl chloride (PubChem CID 7022055) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 1-methylindazole-3-carbonyl chloride.

Molecular Properties

Compound Name1-methylindazole-3-carbonyl chloride
PubChem CID7022055
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name1-methylindazole-3-carbonyl chloride
SMILESCn1nc(C(=O)Cl)c2ccccc21
InChIInChI=1S/C9H7ClN2O/c1-12-7-5-3-2-4-6(7)8(11-12)9(10)13/h2-5H,1H3
InChIKeyNPNWVMBPSINFBV-UHFFFAOYSA-N
XLogP1.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 51.95
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-methylindazole-3-carbonyl chloride?
The IUPAC name of 1-methylindazole-3-carbonyl chloride (CID 7022055) is 1-methylindazole-3-carbonyl chloride.
What is the SMILES notation for 1-methylindazole-3-carbonyl chloride?
The canonical SMILES for 1-methylindazole-3-carbonyl chloride is Cn1nc(C(=O)Cl)c2ccccc21.
What is the InChIKey of 1-methylindazole-3-carbonyl chloride?
The InChIKey is NPNWVMBPSINFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c1-12-7-5-3-2-4-6(7)8(11-12)9(10)13/h2-5H,1H3.
What are the key properties of 1-methylindazole-3-carbonyl chloride?
1-methylindazole-3-carbonyl chloride has a molecular weight of 194.62 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylindazole-3-carbonyl chloride is sourced from PubChem (CID 7022055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).