4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione

C14H12N2O4 — CID 19701076

IUPAC4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione
SMILESCC1=C[NH+]([O-])C2C(=O)c3[nH]c(=O)cc(C)c3C(=O)C2=C1
InChIInChI=1S/C14H12N2O4/c1-6-3-8-12(16(20)5-6)14(19)11-10(13(8)18)7(2)4-9(17)15-11/h3-5,12,16H,1-2H3,(H,15,17)
InChIKeyVZNIVVIGKNPSSH-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.34
Rot. Bonds

About 4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione

4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione (PubChem CID 19701076) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione.

Molecular Properties

Compound Name4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione
PubChem CID19701076
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione
SMILESCC1=C[NH+]([O-])C2C(=O)c3[nH]c(=O)cc(C)c3C(=O)C2=C1
InChIInChI=1S/C14H12N2O4/c1-6-3-8-12(16(20)5-6)14(19)11-10(13(8)18)7(2)4-9(17)15-11/h3-5,12,16H,1-2H3,(H,15,17)
InChIKeyVZNIVVIGKNPSSH-UHFFFAOYSA-N
XLogP-0.34
TPSA94.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione?
The IUPAC name of 4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione (CID 19701076) is 4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione.
What is the SMILES notation for 4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione?
The canonical SMILES for 4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione is CC1=C[NH+]([O-])C2C(=O)c3[nH]c(=O)cc(C)c3C(=O)C2=C1.
What is the InChIKey of 4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione?
The InChIKey is VZNIVVIGKNPSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-6-3-8-12(16(20)5-6)14(19)11-10(13(8)18)7(2)4-9(17)15-11/h3-5,12,16H,1-2H3,(H,15,17).
What are the key properties of 4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione?
4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione has a molecular weight of 272.26 g/mol, XLogP of -0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-9-oxido-9,9a-dihydro-1H-pyrido[3,2-g]quinolin-9-ium-2,5,10-trione is sourced from PubChem (CID 19701076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).