4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid

C9H7BrN2O3 — CID 77071914

IUPAC4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ncccc1Br
InChIInChI=1S/C9H7BrN2O3/c10-6-2-1-5-11-9(6)12-7(13)3-4-8(14)15/h1-5H,(H,14,15)(H,11,12,13)
InChIKeyHGHMCQVRQDJLOT-UHFFFAOYSA-N
MW271.07 g/mol
LogP1.42
Rot. Bonds3

About 4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid

4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid (PubChem CID 77071914) has the molecular formula C9H7BrN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid
PubChem CID77071914
Molecular FormulaC9H7BrN2O3
Molecular Weight271.07 g/mol
Exact Mass269.96
IUPAC Name4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ncccc1Br
InChIInChI=1S/C9H7BrN2O3/c10-6-2-1-5-11-9(6)12-7(13)3-4-8(14)15/h1-5H,(H,14,15)(H,11,12,13)
InChIKeyHGHMCQVRQDJLOT-UHFFFAOYSA-N
XLogP1.42
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide
CID 115344427
2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 77003733
3-[(3-bromo-2-pyridinyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820933
2-bromo-N-(3-bromo-2-pyridinyl)propanamide
CID 107905388
3-(3-bromo-2-pyridinyl)-1-ethyl-1-methylurea
CID 79160439
N-(3-bromo-2-pyridinyl)but-2-ynamide
CID 107987937
2-[(3-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978891
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
CID 92856187
4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid
CID 61167729
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
2-amino-N-(3-bromo-2-pyridinyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79811031

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid (CID 77071914) is 4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1ncccc1Br.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is HGHMCQVRQDJLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O3/c10-6-2-1-5-11-9(6)12-7(13)3-4-8(14)15/h1-5H,(H,14,15)(H,11,12,13).
What are the key properties of 4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 271.07 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77071914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).