1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid

C16H10N2O5 — CID 71821437

IUPAC1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C16H10N2O5/c19-15-10-3-1-2-4-11(10)18(17-14(15)16(20)21)9-5-6-12-13(7-9)23-8-22-12/h1-7H,8H2,(H,20,21)
InChIKeyLLRPYWTURMQBQZ-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.81
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid

1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid (PubChem CID 71821437) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
PubChem CID71821437
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C16H10N2O5/c19-15-10-3-1-2-4-11(10)18(17-14(15)16(20)21)9-5-6-12-13(7-9)23-8-22-12/h1-7H,8H2,(H,20,21)
InChIKeyLLRPYWTURMQBQZ-UHFFFAOYSA-N
XLogP1.81
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952646
1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 53192991
N-benzyl-4-oxo-1-phenylcinnoline-3-carboxamide
CID 53169748
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate
CID 25181855
3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one
CID 24818813
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
CID 142429076
4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108917
N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15994399
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid (CID 71821437) is 1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid is O=C(O)c1nn(-c2ccc3c(c2)OCO3)c2ccccc2c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid?
The InChIKey is LLRPYWTURMQBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c19-15-10-3-1-2-4-11(10)18(17-14(15)16(20)21)9-5-6-12-13(7-9)23-8-22-12/h1-7H,8H2,(H,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid is sourced from PubChem (CID 71821437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).