1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid

C13H11BrN2O3 — CID 84605285

IUPAC1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCc2cccc(Br)c2)n1
InChIInChI=1S/C13H11BrN2O3/c14-10-3-1-2-9(8-10)6-7-16-12(17)5-4-11(15-16)13(18)19/h1-5,8H,6-7H2,(H,18,19)
InChIKeyMKXHEYDZHPOMCY-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.95
Rot. Bonds4

About 1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid

1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 84605285) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID84605285
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCc2cccc(Br)c2)n1
InChIInChI=1S/C13H11BrN2O3/c14-10-3-1-2-9(8-10)6-7-16-12(17)5-4-11(15-16)13(18)19/h1-5,8H,6-7H2,(H,18,19)
InChIKeyMKXHEYDZHPOMCY-UHFFFAOYSA-N
XLogP1.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 84611172
1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114696008
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797
6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
6-oxo-1-pent-4-ynylpyridazine-3-carboxylic acid
CID 114695804
1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
CID 95404985
1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid
CID 107007570
6-oxo-1-prop-2-enylpyridazine-3-carboxylic acid
CID 130170703
6-[(3-bromophenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 61414092
1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 132586291
1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
CID 162420913

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid (CID 84605285) is 1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCc2cccc(Br)c2)n1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is MKXHEYDZHPOMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-10-3-1-2-9(8-10)6-7-16-12(17)5-4-11(15-16)13(18)19/h1-5,8H,6-7H2,(H,18,19).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid?
1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 323.15 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 84605285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).