3-methylcinnoline-4-carbaldehyde

C10H8N2O — CID 12734427

IUPAC3-methylcinnoline-4-carbaldehyde
SMILESCc1nnc2ccccc2c1C=O
InChIInChI=1S/C10H8N2O/c1-7-9(6-13)8-4-2-3-5-10(8)12-11-7/h2-6H,1H3
InChIKeyBBOYEDXOBWOLCA-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.75
Rot. Bonds1

About 3-methylcinnoline-4-carbaldehyde

3-methylcinnoline-4-carbaldehyde (PubChem CID 12734427) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 3-methylcinnoline-4-carbaldehyde.

Molecular Properties

Compound Name3-methylcinnoline-4-carbaldehyde
PubChem CID12734427
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name3-methylcinnoline-4-carbaldehyde
SMILESCc1nnc2ccccc2c1C=O
InChIInChI=1S/C10H8N2O/c1-7-9(6-13)8-4-2-3-5-10(8)12-11-7/h2-6H,1H3
InChIKeyBBOYEDXOBWOLCA-UHFFFAOYSA-N
XLogP1.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.75
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-methylcinnoline-4-carbaldehyde?
The IUPAC name of 3-methylcinnoline-4-carbaldehyde (CID 12734427) is 3-methylcinnoline-4-carbaldehyde.
What is the SMILES notation for 3-methylcinnoline-4-carbaldehyde?
The canonical SMILES for 3-methylcinnoline-4-carbaldehyde is Cc1nnc2ccccc2c1C=O.
What is the InChIKey of 3-methylcinnoline-4-carbaldehyde?
The InChIKey is BBOYEDXOBWOLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-7-9(6-13)8-4-2-3-5-10(8)12-11-7/h2-6H,1H3.
What are the key properties of 3-methylcinnoline-4-carbaldehyde?
3-methylcinnoline-4-carbaldehyde has a molecular weight of 172.19 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcinnoline-4-carbaldehyde is sourced from PubChem (CID 12734427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).