3-cinnolin-4-ylbutanoic acid

C12H12N2O2 — CID 83887029

IUPAC3-cinnolin-4-ylbutanoic acid
SMILESCC(CC(=O)O)c1cnnc2ccccc12
InChIInChI=1S/C12H12N2O2/c1-8(6-12(15)16)10-7-13-14-11-5-3-2-4-9(10)11/h2-5,7-8H,6H2,1H3,(H,15,16)
InChIKeyVUNKVQFNONZKFV-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.21
Rot. Bonds3

About 3-cinnolin-4-ylbutanoic acid

3-cinnolin-4-ylbutanoic acid (PubChem CID 83887029) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-cinnolin-4-ylbutanoic acid.

Molecular Properties

Compound Name3-cinnolin-4-ylbutanoic acid
PubChem CID83887029
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-cinnolin-4-ylbutanoic acid
SMILESCC(CC(=O)O)c1cnnc2ccccc12
InChIInChI=1S/C12H12N2O2/c1-8(6-12(15)16)10-7-13-14-11-5-3-2-4-9(10)11/h2-5,7-8H,6H2,1H3,(H,15,16)
InChIKeyVUNKVQFNONZKFV-UHFFFAOYSA-N
XLogP2.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cinnolin-4-ylbutan-2-ol
CID 63587147
2-amino-2-cinnolin-4-ylacetamide
CID 169193270
3-naphthalen-1-ylbutanoic acid
CID 43211329
2-cinnolin-4-ylsulfanylpropanoic acid
CID 60694987
3-cinnolin-4-yl-N-methylpentan-2-amine
CID 63586053
4-ethylcinnoline
CID 54530021
3-(2-chlorophenyl)butanoic acid
CID 54775987
4-(cinnolin-4-ylamino)-2-methylbutanoic acid
CID 80539553
methyl 3-(cinnolin-4-ylamino)butanoate
CID 114283867
2-(cinnolin-4-ylamino)-3-methylbutanoic acid
CID 63587102
2-[(cinnolin-4-ylamino)methyl]butanoic acid
CID 65226536
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405

Frequently Asked Questions

What is the IUPAC name of 3-cinnolin-4-ylbutanoic acid?
The IUPAC name of 3-cinnolin-4-ylbutanoic acid (CID 83887029) is 3-cinnolin-4-ylbutanoic acid.
What is the SMILES notation for 3-cinnolin-4-ylbutanoic acid?
The canonical SMILES for 3-cinnolin-4-ylbutanoic acid is CC(CC(=O)O)c1cnnc2ccccc12.
What is the InChIKey of 3-cinnolin-4-ylbutanoic acid?
The InChIKey is VUNKVQFNONZKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8(6-12(15)16)10-7-13-14-11-5-3-2-4-9(10)11/h2-5,7-8H,6H2,1H3,(H,15,16).
What are the key properties of 3-cinnolin-4-ylbutanoic acid?
3-cinnolin-4-ylbutanoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cinnolin-4-ylbutanoic acid is sourced from PubChem (CID 83887029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).