3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid

C12H16N2O3 — CID 91811788

IUPAC3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid
SMILESCC1CCc2nn(CCC(=O)O)c(=O)cc2C1
InChIInChI=1S/C12H16N2O3/c1-8-2-3-10-9(6-8)7-11(15)14(13-10)5-4-12(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyWSXMHPNYJCZKDH-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.84
Rot. Bonds3

About 3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid

3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid (PubChem CID 91811788) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid
PubChem CID91811788
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid
SMILESCC1CCc2nn(CCC(=O)O)c(=O)cc2C1
InChIInChI=1S/C12H16N2O3/c1-8-2-3-10-9(6-8)7-11(15)14(13-10)5-4-12(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyWSXMHPNYJCZKDH-UHFFFAOYSA-N
XLogP0.84
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid?
The IUPAC name of 3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid (CID 91811788) is 3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid?
The canonical SMILES for 3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid is CC1CCc2nn(CCC(=O)O)c(=O)cc2C1.
What is the InChIKey of 3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid?
The InChIKey is WSXMHPNYJCZKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-2-3-10-9(6-8)7-11(15)14(13-10)5-4-12(16)17/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid?
3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)propanoic acid is sourced from PubChem (CID 91811788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).