4,6-dibromo-2-methylindazole-5-carbaldehyde

C9H6Br2N2O — CID 170750730

IUPAC4,6-dibromo-2-methylindazole-5-carbaldehyde
SMILESCn1cc2c(Br)c(C=O)c(Br)cc2n1
InChIInChI=1S/C9H6Br2N2O/c1-13-3-5-8(12-13)2-7(10)6(4-14)9(5)11/h2-4H,1H3
InChIKeyRMWULRGUMQGCON-UHFFFAOYSA-N
MW317.97 g/mol
LogP2.91
Rot. Bonds1

About 4,6-dibromo-2-methylindazole-5-carbaldehyde

4,6-dibromo-2-methylindazole-5-carbaldehyde (PubChem CID 170750730) has the molecular formula C9H6Br2N2O and a molecular weight of 317.97 g/mol. Its IUPAC name is 4,6-dibromo-2-methylindazole-5-carbaldehyde.

Molecular Properties

Compound Name4,6-dibromo-2-methylindazole-5-carbaldehyde
PubChem CID170750730
Molecular FormulaC9H6Br2N2O
Molecular Weight317.97 g/mol
Exact Mass315.88
IUPAC Name4,6-dibromo-2-methylindazole-5-carbaldehyde
SMILESCn1cc2c(Br)c(C=O)c(Br)cc2n1
InChIInChI=1S/C9H6Br2N2O/c1-13-3-5-8(12-13)2-7(10)6(4-14)9(5)11/h2-4H,1H3
InChIKeyRMWULRGUMQGCON-UHFFFAOYSA-N
XLogP2.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.97
LogP ≤ 52.91
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 4,6-dibromo-2-methylindazole-5-carbaldehyde?
The IUPAC name of 4,6-dibromo-2-methylindazole-5-carbaldehyde (CID 170750730) is 4,6-dibromo-2-methylindazole-5-carbaldehyde.
What is the SMILES notation for 4,6-dibromo-2-methylindazole-5-carbaldehyde?
The canonical SMILES for 4,6-dibromo-2-methylindazole-5-carbaldehyde is Cn1cc2c(Br)c(C=O)c(Br)cc2n1.
What is the InChIKey of 4,6-dibromo-2-methylindazole-5-carbaldehyde?
The InChIKey is RMWULRGUMQGCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2N2O/c1-13-3-5-8(12-13)2-7(10)6(4-14)9(5)11/h2-4H,1H3.
What are the key properties of 4,6-dibromo-2-methylindazole-5-carbaldehyde?
4,6-dibromo-2-methylindazole-5-carbaldehyde has a molecular weight of 317.97 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-methylindazole-5-carbaldehyde is sourced from PubChem (CID 170750730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).