2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid

C14H13N5O2 — CID 66042998

IUPAC2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1-c1nccc2ccccc12
InChIInChI=1S/C14H13N5O2/c1-14(2,13(20)21)19-12(16-17-18-19)11-10-6-4-3-5-9(10)7-8-15-11/h3-8H,1-2H3,(H,20,21)
InChIKeyABLZBLBWFMJMPQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.71
Rot. Bonds3

About 2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid

2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid (PubChem CID 66042998) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid
PubChem CID66042998
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1-c1nccc2ccccc12
InChIInChI=1S/C14H13N5O2/c1-14(2,13(20)21)19-12(16-17-18-19)11-10-6-4-3-5-9(10)7-8-15-11/h3-8H,1-2H3,(H,20,21)
InChIKeyABLZBLBWFMJMPQ-UHFFFAOYSA-N
XLogP1.71
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid (CID 66042998) is 2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)n1nnnc1-c1nccc2ccccc12.
What is the InChIKey of 2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is ABLZBLBWFMJMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-14(2,13(20)21)19-12(16-17-18-19)11-10-6-4-3-5-9(10)7-8-15-11/h3-8H,1-2H3,(H,20,21).
What are the key properties of 2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid?
2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 283.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 66042998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).