3-(1,3-dimethylindazol-4-yl)butanal

C13H16N2O — CID 117308183

IUPAC3-(1,3-dimethylindazol-4-yl)butanal
SMILESCc1nn(C)c2cccc(C(C)CC=O)c12
InChIInChI=1S/C13H16N2O/c1-9(7-8-16)11-5-4-6-12-13(11)10(2)14-15(12)3/h4-6,8-9H,7H2,1-3H3
InChIKeyZXJMFANQWKEOJB-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.57
Rot. Bonds3

About 3-(1,3-dimethylindazol-4-yl)butanal

3-(1,3-dimethylindazol-4-yl)butanal (PubChem CID 117308183) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(1,3-dimethylindazol-4-yl)butanal.

Molecular Properties

Compound Name3-(1,3-dimethylindazol-4-yl)butanal
PubChem CID117308183
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-(1,3-dimethylindazol-4-yl)butanal
SMILESCc1nn(C)c2cccc(C(C)CC=O)c12
InChIInChI=1S/C13H16N2O/c1-9(7-8-16)11-5-4-6-12-13(11)10(2)14-15(12)3/h4-6,8-9H,7H2,1-3H3
InChIKeyZXJMFANQWKEOJB-UHFFFAOYSA-N
XLogP2.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylindazol-4-yl)butanal?
The IUPAC name of 3-(1,3-dimethylindazol-4-yl)butanal (CID 117308183) is 3-(1,3-dimethylindazol-4-yl)butanal.
What is the SMILES notation for 3-(1,3-dimethylindazol-4-yl)butanal?
The canonical SMILES for 3-(1,3-dimethylindazol-4-yl)butanal is Cc1nn(C)c2cccc(C(C)CC=O)c12.
What is the InChIKey of 3-(1,3-dimethylindazol-4-yl)butanal?
The InChIKey is ZXJMFANQWKEOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(7-8-16)11-5-4-6-12-13(11)10(2)14-15(12)3/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 3-(1,3-dimethylindazol-4-yl)butanal?
3-(1,3-dimethylindazol-4-yl)butanal has a molecular weight of 216.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylindazol-4-yl)butanal is sourced from PubChem (CID 117308183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).