1-heptyl-6-isocyanatoindazole

C15H19N3O — CID 169355510

IUPAC1-heptyl-6-isocyanatoindazole
SMILESCCCCCCCn1ncc2ccc(N=C=O)cc21
InChIInChI=1S/C15H19N3O/c1-2-3-4-5-6-9-18-15-10-14(16-12-19)8-7-13(15)11-17-18/h7-8,10-11H,2-6,9H2,1H3
InChIKeySZIQMTHOLJFHNW-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.97
Rot. Bonds7

About 1-heptyl-6-isocyanatoindazole

1-heptyl-6-isocyanatoindazole (PubChem CID 169355510) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-heptyl-6-isocyanatoindazole.

Molecular Properties

Compound Name1-heptyl-6-isocyanatoindazole
PubChem CID169355510
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-heptyl-6-isocyanatoindazole
SMILESCCCCCCCn1ncc2ccc(N=C=O)cc21
InChIInChI=1S/C15H19N3O/c1-2-3-4-5-6-9-18-15-10-14(16-12-19)8-7-13(15)11-17-18/h7-8,10-11H,2-6,9H2,1H3
InChIKeySZIQMTHOLJFHNW-UHFFFAOYSA-N
XLogP3.97
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-heptyl-6-isocyanatoindazole?
The IUPAC name of 1-heptyl-6-isocyanatoindazole (CID 169355510) is 1-heptyl-6-isocyanatoindazole.
What is the SMILES notation for 1-heptyl-6-isocyanatoindazole?
The canonical SMILES for 1-heptyl-6-isocyanatoindazole is CCCCCCCn1ncc2ccc(N=C=O)cc21.
What is the InChIKey of 1-heptyl-6-isocyanatoindazole?
The InChIKey is SZIQMTHOLJFHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-2-3-4-5-6-9-18-15-10-14(16-12-19)8-7-13(15)11-17-18/h7-8,10-11H,2-6,9H2,1H3.
What are the key properties of 1-heptyl-6-isocyanatoindazole?
1-heptyl-6-isocyanatoindazole has a molecular weight of 257.34 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-6-isocyanatoindazole is sourced from PubChem (CID 169355510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).