2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid

C18H13N3O3 — CID 136691483

IUPAC2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid
SMILESCc1ccccc1-n1nc2c([nH]c3ccccc32)c(C(=O)O)c1=O
InChIInChI=1S/C18H13N3O3/c1-10-6-2-5-9-13(10)21-17(22)14(18(23)24)16-15(20-21)11-7-3-4-8-12(11)19-16/h2-9,19H,1H3,(H,23,24)
InChIKeyLZFBNUOPILSMTA-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.87
Rot. Bonds2

About 2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid

2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid (PubChem CID 136691483) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid
PubChem CID136691483
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid
SMILESCc1ccccc1-n1nc2c([nH]c3ccccc32)c(C(=O)O)c1=O
InChIInChI=1S/C18H13N3O3/c1-10-6-2-5-9-13(10)21-17(22)14(18(23)24)16-15(20-21)11-7-3-4-8-12(11)19-16/h2-9,19H,1H3,(H,23,24)
InChIKeyLZFBNUOPILSMTA-UHFFFAOYSA-N
XLogP2.87
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid?
The IUPAC name of 2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid (CID 136691483) is 2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid?
The canonical SMILES for 2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid is Cc1ccccc1-n1nc2c([nH]c3ccccc32)c(C(=O)O)c1=O.
What is the InChIKey of 2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid?
The InChIKey is LZFBNUOPILSMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-10-6-2-5-9-13(10)21-17(22)14(18(23)24)16-15(20-21)11-7-3-4-8-12(11)19-16/h2-9,19H,1H3,(H,23,24).
What are the key properties of 2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid?
2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3-oxo-5H-pyridazino[4,3-b]indole-4-carboxylic acid is sourced from PubChem (CID 136691483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).