2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid

C14H12BrN3O2 — CID 145290176

IUPAC2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid
SMILES[H]/N=C(\C)c1c(C(=O)O)cc(Br)nc1Nc1ccccc1
InChIInChI=1S/C14H12BrN3O2/c1-8(16)12-10(14(19)20)7-11(15)18-13(12)17-9-5-3-2-4-6-9/h2-7,16H,1H3,(H,17,18)(H,19,20)/b16-8+
InChIKeyYFLDIDHCKOEXSW-LZYBPNLTSA-N
MW334.17 g/mol
LogP3.67
Rot. Bonds4

About 2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid

2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid (PubChem CID 145290176) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid
PubChem CID145290176
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid
SMILES[H]/N=C(\C)c1c(C(=O)O)cc(Br)nc1Nc1ccccc1
InChIInChI=1S/C14H12BrN3O2/c1-8(16)12-10(14(19)20)7-11(15)18-13(12)17-9-5-3-2-4-6-9/h2-7,16H,1H3,(H,17,18)(H,19,20)/b16-8+
InChIKeyYFLDIDHCKOEXSW-LZYBPNLTSA-N
XLogP3.67
TPSA86.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-anilino-4-chloro-5-ethanimidoylpyridine-2-carboxylic acid
CID 145290171
2-anilino-N-(3,5-dimethyl-4-pyridinyl)-3-ethanimidoyl-6-methylpyridine-4-carboxamide
CID 89369436
2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid
CID 118900222
4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 53215040
6-anilino-5-ethanimidoyl-4-(6-morpholin-4-yl-3-pyridinyl)pyridine-2-carboxylic acid
CID 129023646
5-amino-2-anilinopyridine-3-carboxylic acid
CID 82474001
3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid
CID 146239185
6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid
CID 129024070
6-anilino-5-ethanimidoyl-4-(4-hydroxypiperidin-1-yl)pyridine-2-carbaldehyde;methoxyethane
CID 145290098
methyl 2-anilino-5-bromopyridine-3-carboxylate
CID 14222077
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 143667655

Frequently Asked Questions

What is the IUPAC name of 2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid?
The IUPAC name of 2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid (CID 145290176) is 2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid?
The canonical SMILES for 2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid is [H]/N=C(\C)c1c(C(=O)O)cc(Br)nc1Nc1ccccc1.
What is the InChIKey of 2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid?
The InChIKey is YFLDIDHCKOEXSW-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-8(16)12-10(14(19)20)7-11(15)18-13(12)17-9-5-3-2-4-6-9/h2-7,16H,1H3,(H,17,18)(H,19,20)/b16-8+.
What are the key properties of 2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid?
2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid has a molecular weight of 334.17 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid is sourced from PubChem (CID 145290176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).