(4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid

C14H12ClN3O3 — CID 135833370

IUPAC(4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC/C(=N\O)c1cnc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H12ClN3O3/c15-10-3-1-9(2-4-10)12-7-17-13(8-16-12)11(18-21)5-6-14(19)20/h1-4,7-8,21H,5-6H2,(H,19,20)/b18-11+
InChIKeyAWFMZHQTDYCJEB-WOJGMQOQSA-N
MW305.72 g/mol
LogP2.84
Rot. Bonds5

About (4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid

(4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid (PubChem CID 135833370) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is (4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name(4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid
PubChem CID135833370
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name(4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC/C(=N\O)c1cnc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H12ClN3O3/c15-10-3-1-9(2-4-10)12-7-17-13(8-16-12)11(18-21)5-6-14(19)20/h1-4,7-8,21H,5-6H2,(H,19,20)/b18-11+
InChIKeyAWFMZHQTDYCJEB-WOJGMQOQSA-N
XLogP2.84
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)pyrazine-2-carboxylic acid
CID 82389581
(4E)-4-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 18364147
4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid
CID 153093605
(NZ)-N-[3-amino-1-(5-phenyl-2-pyridinyl)propylidene]hydroxylamine
CID 141397884
1-(5-phenylpyrazin-2-yl)ethanone
CID 15500391
2-[5-(4-chlorophenyl)pyrazin-2-yl]propanamide
CID 21413243
2-[[4-(5-chloro-2-pyridinyl)benzoyl]amino]acetic acid
CID 169198581
4-[4-(4-tert-butylphenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 73432323
2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid
CID 117000602
6-(4-chlorophenyl)pyrazine-2-carboxylic acid
CID 83850719
2-[(Z)-C-[(4-chlorophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
CID 137251986
3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid
CID 98020477

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid?
The IUPAC name of (4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid (CID 135833370) is (4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for (4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for (4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid is O=C(O)CC/C(=N\O)c1cnc(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of (4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid?
The InChIKey is AWFMZHQTDYCJEB-WOJGMQOQSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-10-3-1-9(2-4-10)12-7-17-13(8-16-12)11(18-21)5-6-14(19)20/h1-4,7-8,21H,5-6H2,(H,19,20)/b18-11+.
What are the key properties of (4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid?
(4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid has a molecular weight of 305.72 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 135833370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).