3-(3-chloro-1-methylindazol-5-yl)propanal

C11H11ClN2O — CID 117318873

IUPAC3-(3-chloro-1-methylindazol-5-yl)propanal
SMILESCn1nc(Cl)c2cc(CCC=O)ccc21
InChIInChI=1S/C11H11ClN2O/c1-14-10-5-4-8(3-2-6-15)7-9(10)11(12)13-14/h4-7H,2-3H2,1H3
InChIKeyMPSSMXFLEKVDBW-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.36
Rot. Bonds3

About 3-(3-chloro-1-methylindazol-5-yl)propanal

3-(3-chloro-1-methylindazol-5-yl)propanal (PubChem CID 117318873) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 3-(3-chloro-1-methylindazol-5-yl)propanal.

Molecular Properties

Compound Name3-(3-chloro-1-methylindazol-5-yl)propanal
PubChem CID117318873
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name3-(3-chloro-1-methylindazol-5-yl)propanal
SMILESCn1nc(Cl)c2cc(CCC=O)ccc21
InChIInChI=1S/C11H11ClN2O/c1-14-10-5-4-8(3-2-6-15)7-9(10)11(12)13-14/h4-7H,2-3H2,1H3
InChIKeyMPSSMXFLEKVDBW-UHFFFAOYSA-N
XLogP2.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.36
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-(3-chloro-1-methylindazol-5-yl)propanal?
The IUPAC name of 3-(3-chloro-1-methylindazol-5-yl)propanal (CID 117318873) is 3-(3-chloro-1-methylindazol-5-yl)propanal.
What is the SMILES notation for 3-(3-chloro-1-methylindazol-5-yl)propanal?
The canonical SMILES for 3-(3-chloro-1-methylindazol-5-yl)propanal is Cn1nc(Cl)c2cc(CCC=O)ccc21.
What is the InChIKey of 3-(3-chloro-1-methylindazol-5-yl)propanal?
The InChIKey is MPSSMXFLEKVDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-14-10-5-4-8(3-2-6-15)7-9(10)11(12)13-14/h4-7H,2-3H2,1H3.
What are the key properties of 3-(3-chloro-1-methylindazol-5-yl)propanal?
3-(3-chloro-1-methylindazol-5-yl)propanal has a molecular weight of 222.67 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-methylindazol-5-yl)propanal is sourced from PubChem (CID 117318873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).