6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid

C12H9Cl2N3O2 — CID 66457328

IUPAC6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid
SMILESCc1ccc(Cl)c(Nc2cncc(C(=O)O)n2)c1Cl
InChIInChI=1S/C12H9Cl2N3O2/c1-6-2-3-7(13)11(10(6)14)17-9-5-15-4-8(16-9)12(18)19/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyJBHAQNFQCKOGAC-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.53
Rot. Bonds3

About 6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid

6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid (PubChem CID 66457328) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid
PubChem CID66457328
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Name6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid
SMILESCc1ccc(Cl)c(Nc2cncc(C(=O)O)n2)c1Cl
InChIInChI=1S/C12H9Cl2N3O2/c1-6-2-3-7(13)11(10(6)14)17-9-5-15-4-8(16-9)12(18)19/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyJBHAQNFQCKOGAC-UHFFFAOYSA-N
XLogP3.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-chloro-3-methylanilino)pyrazine-2-carboxylic acid
CID 114250898
6-(2,3-dichloroanilino)pyrazine-2-carboxylic acid
CID 66458555
6-(4-bromo-3-chloroanilino)pyrazine-2-carboxylic acid
CID 107613331
2-(2,6-dichloro-3-methylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569552
6-(3-methylanilino)pyrazine-2-carboxylic acid
CID 66455982
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
CID 139145966
6-(2,6-dichloroanilino)pyridine-2-carboxylic acid
CID 65499397
methyl 6-(2-chloro-5-methylanilino)pyrazine-2-carboxylate
CID 107636127
5-(2-chloro-6-methylanilino)pyrazine-2-carboxylic acid
CID 107372478
methyl 6-(3,4-dichloroanilino)pyrazine-2-carboxylate
CID 66457541
6-(4-carbamoylanilino)pyrazine-2-carboxylic acid
CID 66458122

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid (CID 66457328) is 6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid is Cc1ccc(Cl)c(Nc2cncc(C(=O)O)n2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid?
The InChIKey is JBHAQNFQCKOGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c1-6-2-3-7(13)11(10(6)14)17-9-5-15-4-8(16-9)12(18)19/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid?
6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid has a molecular weight of 298.13 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3-methylanilino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 66457328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).