(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid

C12H13BrN2O3 — CID 120692528

IUPAC(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccncc1Br)C(=O)O
InChIInChI=1S/C12H13BrN2O3/c1-2-3-4-10(12(17)18)15-11(16)8-5-6-14-7-9(8)13/h2-3,5-7,10H,4H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyTZPXTDODUYHYFT-NSCUHMNNSA-N
MW313.15 g/mol
LogP1.99
Rot. Bonds5

About (E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid

(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid (PubChem CID 120692528) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is (E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid
PubChem CID120692528
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccncc1Br)C(=O)O
InChIInChI=1S/C12H13BrN2O3/c1-2-3-4-10(12(17)18)15-11(16)8-5-6-14-7-9(8)13/h2-3,5-7,10H,4H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyTZPXTDODUYHYFT-NSCUHMNNSA-N
XLogP1.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(pyrazine-2-carbonylamino)hex-4-enoic acid
CID 120692944
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
CID 120694056
(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid
CID 120693306
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693151
(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid
CID 120694236
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]butanoic acid
CID 81445874
(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid
CID 120693611
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromopyridine-4-carboxamide
CID 131186254
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 122108687

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid (CID 120692528) is (E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccncc1Br)C(=O)O.
What is the InChIKey of (E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid?
The InChIKey is TZPXTDODUYHYFT-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-2-3-4-10(12(17)18)15-11(16)8-5-6-14-7-9(8)13/h2-3,5-7,10H,4H2,1H3,(H,15,16)(H,17,18)/b3-2+.
What are the key properties of (E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid has a molecular weight of 313.15 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).