2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid

C19H13N3O4 — CID 118105287

IUPAC2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid
SMILESCc1cccc(C#N)c1Cn1nc(C=O)c2ccc(C(=O)C(=O)O)cc21
InChIInChI=1S/C19H13N3O4/c1-11-3-2-4-13(8-20)15(11)9-22-17-7-12(18(24)19(25)26)5-6-14(17)16(10-23)21-22/h2-7,10H,9H2,1H3,(H,25,26)
InChIKeyGVLNKZWYARNZMR-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.34
Rot. Bonds5

About 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid

2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid (PubChem CID 118105287) has the molecular formula C19H13N3O4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid
PubChem CID118105287
Molecular FormulaC19H13N3O4
Molecular Weight347.33 g/mol
Exact Mass347.09
IUPAC Name2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid
SMILESCc1cccc(C#N)c1Cn1nc(C=O)c2ccc(C(=O)C(=O)O)cc21
InChIInChI=1S/C19H13N3O4/c1-11-3-2-4-13(8-20)15(11)9-22-17-7-12(18(24)19(25)26)5-6-14(17)16(10-23)21-22/h2-7,10H,9H2,1H3,(H,25,26)
InChIKeyGVLNKZWYARNZMR-UHFFFAOYSA-N
XLogP2.34
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid (CID 118105287) is 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid is Cc1cccc(C#N)c1Cn1nc(C=O)c2ccc(C(=O)C(=O)O)cc21.
What is the InChIKey of 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid?
The InChIKey is GVLNKZWYARNZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4/c1-11-3-2-4-13(8-20)15(11)9-22-17-7-12(18(24)19(25)26)5-6-14(17)16(10-23)21-22/h2-7,10H,9H2,1H3,(H,25,26).
What are the key properties of 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid?
2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid has a molecular weight of 347.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid is sourced from PubChem (CID 118105287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).