2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid

C14H11BrN4O2 — CID 115296144

IUPAC2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid
SMILESCc1nnc(Nc2ccc(Br)c(C(=O)O)c2)c(C#N)c1C
InChIInChI=1S/C14H11BrN4O2/c1-7-8(2)18-19-13(11(7)6-16)17-9-3-4-12(15)10(5-9)14(20)21/h3-5H,1-2H3,(H,17,19)(H,20,21)
InChIKeyXXNBHBUAWCWQHT-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.17
Rot. Bonds3

About 2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid

2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid (PubChem CID 115296144) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid
PubChem CID115296144
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Name2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid
SMILESCc1nnc(Nc2ccc(Br)c(C(=O)O)c2)c(C#N)c1C
InChIInChI=1S/C14H11BrN4O2/c1-7-8(2)18-19-13(11(7)6-16)17-9-3-4-12(15)10(5-9)14(20)21/h3-5H,1-2H3,(H,17,19)(H,20,21)
InChIKeyXXNBHBUAWCWQHT-UHFFFAOYSA-N
XLogP3.17
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid
CID 115296132
3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 107574599
5,6-dimethyl-3-(naphthalen-2-ylamino)pyridazine-4-carbonitrile
CID 60731996
5,6-dimethyl-3-[(5-methyl-3-pyridinyl)amino]pyridazine-4-carbonitrile
CID 107585528
3-(3,5-dichloroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61096638
3-(3-ethylanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 31535423
2-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid
CID 104669902
2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid
CID 60860716
2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107543129
2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid
CID 115296181
5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile
CID 133347707
3-[3-(ethoxymethyl)anilino]-5,6-dimethylpyridazine-4-carbonitrile
CID 133285431

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid (CID 115296144) is 2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid is Cc1nnc(Nc2ccc(Br)c(C(=O)O)c2)c(C#N)c1C.
What is the InChIKey of 2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid?
The InChIKey is XXNBHBUAWCWQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c1-7-8(2)18-19-13(11(7)6-16)17-9-3-4-12(15)10(5-9)14(20)21/h3-5H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid?
2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid has a molecular weight of 347.17 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid is sourced from PubChem (CID 115296144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).