5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid

C12H13Cl2NO3 — CID 91151521

IUPAC5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid
SMILESCONC(=CCCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-18-15-11(3-2-4-12(16)17)8-5-6-9(13)10(14)7-8/h3,5-7,15H,2,4H2,1H3,(H,16,17)
InChIKeySVGXLIITBKSYKQ-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.35
Rot. Bonds6

About 5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid

5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid (PubChem CID 91151521) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid
PubChem CID91151521
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid
SMILESCONC(=CCCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-18-15-11(3-2-4-12(16)17)8-5-6-9(13)10(14)7-8/h3,5-7,15H,2,4H2,1H3,(H,16,17)
InChIKeySVGXLIITBKSYKQ-UHFFFAOYSA-N
XLogP3.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enamide
CID 90976881
1-(3,4-dichlorophenyl)-N-methoxy-3-nitroprop-1-en-1-amine
CID 91024245
4-(3,4-dichlorophenyl)-4-(methoxyamino)-N-(1,2-oxazol-3-yl)but-3-enamide
CID 91400354
CID 68875342
CID 68875342
6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid
CID 14497460
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472
2-chloro-1-(3,4-dichlorophenyl)-N-methoxyprop-1-en-1-amine
CID 91162721
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349254
(E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid
CID 95472505
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 68768648

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid?
The IUPAC name of 5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid (CID 91151521) is 5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid?
The canonical SMILES for 5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid is CONC(=CCCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid?
The InChIKey is SVGXLIITBKSYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-18-15-11(3-2-4-12(16)17)8-5-6-9(13)10(14)7-8/h3,5-7,15H,2,4H2,1H3,(H,16,17).
What are the key properties of 5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid?
5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid has a molecular weight of 290.15 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid is sourced from PubChem (CID 91151521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).