3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid

C14H12BrN3O3 — CID 104669874

IUPAC3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2cc(Br)cc(C(=O)O)c2)c(C)nn1
InChIInChI=1S/C14H12BrN3O3/c1-7-3-12(8(2)18-17-7)13(19)16-11-5-9(14(20)21)4-10(15)6-11/h3-6H,1-2H3,(H,16,19)(H,20,21)
InChIKeyCDLTYOUQRNMHBE-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.81
Rot. Bonds3

About 3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid

3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid (PubChem CID 104669874) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid
PubChem CID104669874
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2cc(Br)cc(C(=O)O)c2)c(C)nn1
InChIInChI=1S/C14H12BrN3O3/c1-7-3-12(8(2)18-17-7)13(19)16-11-5-9(14(20)21)4-10(15)6-11/h3-6H,1-2H3,(H,16,19)(H,20,21)
InChIKeyCDLTYOUQRNMHBE-UHFFFAOYSA-N
XLogP2.81
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid
CID 104669902
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
N-(3-bromo-4-iodophenyl)-3,6-dimethylpyridazine-4-carboxamide
CID 113344575
N-(6-bromo-3-pyridinyl)-3,6-dimethylpyridazine-4-carboxamide
CID 103881040
3-bromo-5-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 107729450
N-(5-bromo-3-methyl-2-pyridinyl)-3,6-dimethylpyridazine-4-carboxamide
CID 104670589
3-bromo-5-[(2-chloro-5-hydroxybenzoyl)amino]benzoic acid
CID 106500377
N-[4-(hydroxymethyl)phenyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104671138
N-(4-formylphenyl)-3,6-dimethylpyridazine-4-carboxamide
CID 106912144
3,6-dimethyl-N-(1H-pyrazol-4-yl)pyridazine-4-carboxamide
CID 115875480
4-[(3-ethyl-6-methylpyridazine-4-carbonyl)amino]benzoic acid
CID 104669326
N-[4-(aminomethyl)phenyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104668843

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid (CID 104669874) is 3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid is Cc1cc(C(=O)Nc2cc(Br)cc(C(=O)O)c2)c(C)nn1.
What is the InChIKey of 3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid?
The InChIKey is CDLTYOUQRNMHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-7-3-12(8(2)18-17-7)13(19)16-11-5-9(14(20)21)4-10(15)6-11/h3-6H,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid?
3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid has a molecular weight of 350.17 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 104669874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).