6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid

C12H10BrN3O3 — CID 117102947

IUPAC6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid
SMILESCOc1nnc(Nc2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C12H10BrN3O3/c1-19-11-9(12(17)18)6-10(15-16-11)14-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,14,15)(H,17,18)
InChIKeyCXXOMMDERGWBHY-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.69
Rot. Bonds4

About 6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid

6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid (PubChem CID 117102947) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid
PubChem CID117102947
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid
SMILESCOc1nnc(Nc2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C12H10BrN3O3/c1-19-11-9(12(17)18)6-10(15-16-11)14-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,14,15)(H,17,18)
InChIKeyCXXOMMDERGWBHY-UHFFFAOYSA-N
XLogP2.69
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-6-(4-methylanilino)pyridazine-4-carboxylic acid
CID 117102953
6-(4-chloroanilino)-3-methoxypyridazine-4-carboxylic acid
CID 117102945
3-methoxy-6-(2-methylanilino)pyridazine-4-carboxylic acid
CID 117102977
6-(ethylamino)-3-methoxypyridazine-4-carboxylic acid
CID 117102906
3-N,6-N-bis(4-bromophenyl)pyridazine-3,6-diamine
CID 6413000
2-(4-bromoanilino)-5-chloropyridine-4-carboxylic acid
CID 114919117
6-(5-bromothiophen-2-yl)-3-methoxypyridazine-4-carboxylic acid
CID 117127047
3-methoxy-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 117127039
2-amino-5-(4-bromoanilino)benzoic acid
CID 54887896
3-amino-6-(4-chloroanilino)pyridazine-4-carboxylic acid
CID 117103121
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964
2-amino-4-(4-bromoanilino)benzoic acid
CID 104500151

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid?
The IUPAC name of 6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid (CID 117102947) is 6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid.
What is the SMILES notation for 6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid?
The canonical SMILES for 6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid is COc1nnc(Nc2ccc(Br)cc2)cc1C(=O)O.
What is the InChIKey of 6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid?
The InChIKey is CXXOMMDERGWBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-19-11-9(12(17)18)6-10(15-16-11)14-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,14,15)(H,17,18).
What are the key properties of 6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid?
6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid has a molecular weight of 324.13 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromoanilino)-3-methoxypyridazine-4-carboxylic acid is sourced from PubChem (CID 117102947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).