2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid

C16H16N2O4 — CID 82036493

IUPAC2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
SMILESCOc1ccc(-n2nc3c(c(C(=O)O)c2=O)CCCC3)cc1
InChIInChI=1S/C16H16N2O4/c1-22-11-8-6-10(7-9-11)18-15(19)14(16(20)21)12-4-2-3-5-13(12)17-18/h6-9H,2-5H2,1H3,(H,20,21)
InChIKeyCGESWYXAGFIZQE-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.82
Rot. Bonds3

About 2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid

2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid (PubChem CID 82036493) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
PubChem CID82036493
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
SMILESCOc1ccc(-n2nc3c(c(C(=O)O)c2=O)CCCC3)cc1
InChIInChI=1S/C16H16N2O4/c1-22-11-8-6-10(7-9-11)18-15(19)14(16(20)21)12-4-2-3-5-13(12)17-18/h6-9H,2-5H2,1H3,(H,20,21)
InChIKeyCGESWYXAGFIZQE-UHFFFAOYSA-N
XLogP1.82
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
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1-(4-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
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CID 163358302
1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxoazepan-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 175000389
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CID 55158417
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 55919334
3-(4-methoxyphenyl)-2-phenyl-6,7-dihydro-5H-indazol-4-one
CID 3541773
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5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid (CID 82036493) is 2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid is COc1ccc(-n2nc3c(c(C(=O)O)c2=O)CCCC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
The InChIKey is CGESWYXAGFIZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-22-11-8-6-10(7-9-11)18-15(19)14(16(20)21)12-4-2-3-5-13(12)17-18/h6-9H,2-5H2,1H3,(H,20,21).
What are the key properties of 2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-oxo-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid is sourced from PubChem (CID 82036493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).