2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid

C13H13BrN2O3 — CID 163204502

IUPAC2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid
SMILESCC(C)n1nc(CC(=O)O)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C13H13BrN2O3/c1-7(2)16-11-5-8(14)3-4-9(11)13(19)10(15-16)6-12(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyAMCIEYMMURWCFT-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.37
Rot. Bonds3

About 2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid

2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid (PubChem CID 163204502) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid
PubChem CID163204502
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid
SMILESCC(C)n1nc(CC(=O)O)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C13H13BrN2O3/c1-7(2)16-11-5-8(14)3-4-9(11)13(19)10(15-16)6-12(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyAMCIEYMMURWCFT-UHFFFAOYSA-N
XLogP2.37
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-cyclobutyl-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid
CID 163218907
2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid
CID 163323332
N-[6-(difluoromethyl)pyridazin-3-yl]-2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetamide
CID 163219078
5-bromo-2-propan-2-ylindazole-3-carboxylic acid
CID 84730622
6-bromo-3-ethylindazole-1-carboxylic acid
CID 137497469
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
3-methyl-1-propan-2-ylindazole-6-carboxylic acid
CID 84724341
7-bromo-3-(hydroxymethyl)-1-methylquinolin-4-one
CID 12807892
1-(2,7-dibromocarbazol-9-yl)ethanone
CID 58556563
3-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122264
7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
CID 123972127
6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole
CID 21418398

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid?
The IUPAC name of 2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid (CID 163204502) is 2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid.
What is the SMILES notation for 2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid?
The canonical SMILES for 2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid is CC(C)n1nc(CC(=O)O)c(=O)c2ccc(Br)cc21.
What is the InChIKey of 2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid?
The InChIKey is AMCIEYMMURWCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-7(2)16-11-5-8(14)3-4-9(11)13(19)10(15-16)6-12(17)18/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid?
2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid has a molecular weight of 325.16 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid is sourced from PubChem (CID 163204502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).