3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid

C17H18N2O3 — CID 10590184

IUPAC3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)-c1nn(CCC(=O)O)c(=O)cc1CC2
InChIInChI=1S/C17H18N2O3/c1-10-7-11(2)13-4-3-12-9-15(20)19(6-5-16(21)22)18-17(12)14(13)8-10/h7-9H,3-6H2,1-2H3,(H,21,22)
InChIKeyGAVFGJYWNYCQIX-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.10
Rot. Bonds3

About 3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid

3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid (PubChem CID 10590184) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid
PubChem CID10590184
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)-c1nn(CCC(=O)O)c(=O)cc1CC2
InChIInChI=1S/C17H18N2O3/c1-10-7-11(2)13-4-3-12-9-15(20)19(6-5-16(21)22)18-17(12)14(13)8-10/h7-9H,3-6H2,1-2H3,(H,21,22)
InChIKeyGAVFGJYWNYCQIX-UHFFFAOYSA-N
XLogP2.10
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid?
The IUPAC name of 3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid (CID 10590184) is 3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid.
What is the SMILES notation for 3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid?
The canonical SMILES for 3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid is Cc1cc(C)c2c(c1)-c1nn(CCC(=O)O)c(=O)cc1CC2.
What is the InChIKey of 3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid?
The InChIKey is GAVFGJYWNYCQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10-7-11(2)13-4-3-12-9-15(20)19(6-5-16(21)22)18-17(12)14(13)8-10/h7-9H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid?
3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,9-dimethyl-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)propanoic acid is sourced from PubChem (CID 10590184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).