8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid

C18H12ClN3O3 — CID 57216606

IUPAC8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
SMILESCn1c2ccc(Cl)cc2c2c(C(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C18H12ClN3O3/c1-21-13-8-7-10(19)9-12(13)14-15(18(24)25)20-22(17(23)16(14)21)11-5-3-2-4-6-11/h2-9H,1H3,(H,24,25)
InChIKeyHJBZOFCKFSVPOA-UHFFFAOYSA-N
MW353.77 g/mol
LogP3.23
Rot. Bonds2

About 8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid

8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid (PubChem CID 57216606) has the molecular formula C18H12ClN3O3 and a molecular weight of 353.77 g/mol. Its IUPAC name is 8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
PubChem CID57216606
Molecular FormulaC18H12ClN3O3
Molecular Weight353.77 g/mol
Exact Mass353.06
IUPAC Name8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
SMILESCn1c2ccc(Cl)cc2c2c(C(=O)O)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C18H12ClN3O3/c1-21-13-8-7-10(19)9-12(13)14-15(18(24)25)20-22(17(23)16(14)21)11-5-3-2-4-6-11/h2-9H,1H3,(H,24,25)
InChIKeyHJBZOFCKFSVPOA-UHFFFAOYSA-N
XLogP3.23
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
The IUPAC name of 8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid (CID 57216606) is 8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid.
What is the SMILES notation for 8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
The canonical SMILES for 8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid is Cn1c2ccc(Cl)cc2c2c(C(=O)O)nn(-c3ccccc3)c(=O)c21.
What is the InChIKey of 8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
The InChIKey is HJBZOFCKFSVPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3/c1-21-13-8-7-10(19)9-12(13)14-15(18(24)25)20-22(17(23)16(14)21)11-5-3-2-4-6-11/h2-9H,1H3,(H,24,25).
What are the key properties of 8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid?
8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid has a molecular weight of 353.77 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid is sourced from PubChem (CID 57216606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).