4-chloro-3-isocyanato-1-methylindazole

C9H6ClN3O — CID 83916610

IUPAC4-chloro-3-isocyanato-1-methylindazole
SMILESCn1nc(N=C=O)c2c(Cl)cccc21
InChIInChI=1S/C9H6ClN3O/c1-13-7-4-2-3-6(10)8(7)9(12-13)11-5-14/h2-4H,1H3
InChIKeyIJQOEIMTKPILTO-UHFFFAOYSA-N
MW207.62 g/mol
LogP2.19
Rot. Bonds1

About 4-chloro-3-isocyanato-1-methylindazole

4-chloro-3-isocyanato-1-methylindazole (PubChem CID 83916610) has the molecular formula C9H6ClN3O and a molecular weight of 207.62 g/mol. Its IUPAC name is 4-chloro-3-isocyanato-1-methylindazole.

Molecular Properties

Compound Name4-chloro-3-isocyanato-1-methylindazole
PubChem CID83916610
Molecular FormulaC9H6ClN3O
Molecular Weight207.62 g/mol
Exact Mass207.02
IUPAC Name4-chloro-3-isocyanato-1-methylindazole
SMILESCn1nc(N=C=O)c2c(Cl)cccc21
InChIInChI=1S/C9H6ClN3O/c1-13-7-4-2-3-6(10)8(7)9(12-13)11-5-14/h2-4H,1H3
InChIKeyIJQOEIMTKPILTO-UHFFFAOYSA-N
XLogP2.19
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-isocyanato-1-methylindazole?
The IUPAC name of 4-chloro-3-isocyanato-1-methylindazole (CID 83916610) is 4-chloro-3-isocyanato-1-methylindazole.
What is the SMILES notation for 4-chloro-3-isocyanato-1-methylindazole?
The canonical SMILES for 4-chloro-3-isocyanato-1-methylindazole is Cn1nc(N=C=O)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-3-isocyanato-1-methylindazole?
The InChIKey is IJQOEIMTKPILTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O/c1-13-7-4-2-3-6(10)8(7)9(12-13)11-5-14/h2-4H,1H3.
What are the key properties of 4-chloro-3-isocyanato-1-methylindazole?
4-chloro-3-isocyanato-1-methylindazole has a molecular weight of 207.62 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-isocyanato-1-methylindazole is sourced from PubChem (CID 83916610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).