4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid

C11H11Cl2NO3 — CID 90686350

IUPAC4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid
SMILESCONC(=CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c1-17-14-10(4-5-11(15)16)7-2-3-8(12)9(13)6-7/h2-4,6,14H,5H2,1H3,(H,15,16)
InChIKeyKVALJUHKFDPUAF-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.96
Rot. Bonds5

About 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid

4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid (PubChem CID 90686350) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid
PubChem CID90686350
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Name4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid
SMILESCONC(=CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c1-17-14-10(4-5-11(15)16)7-2-3-8(12)9(13)6-7/h2-4,6,14H,5H2,1H3,(H,15,16)
InChIKeyKVALJUHKFDPUAF-UHFFFAOYSA-N
XLogP2.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.96
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

2-[(3,4-Dichlorophenyl)methylamino]oxyacetic acid
CID 23499557
3-(2,3-Dichlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57022269
3-[1-(4-Chlorophenyl)prop-1-enylamino]oxypropanoic acid
CID 57055646
1-(3,4-dichlorophenyl)-N-methoxyethenamine
CID 57063680
2-[1-(4-Chlorophenyl)ethenylamino]oxyacetic acid
CID 57101882
4-[4-(4-Chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid
CID 57107046
2-[1-(4-Chlorophenyl)ethenylamino]oxypropanoic acid
CID 57126545
3-[1-(4-Chlorophenyl)ethenylamino]oxypropanoic acid
CID 57171435
[1-(4-Chlorophenyl)ethenylamino] acetate
CID 57179071
N-[1-(3,4-dichlorophenyl)ethenylamino]oxyacetamide
CID 57203187
3-(3,4-Dichlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57217377
4-(3,4-Dichlorophenyl)-4-(methoxyamino)but-3-enenitrile
CID 90694101

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid (CID 90686350) is 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid is CONC(=CCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid?
The InChIKey is KVALJUHKFDPUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c1-17-14-10(4-5-11(15)16)7-2-3-8(12)9(13)6-7/h2-4,6,14H,5H2,1H3,(H,15,16).
What are the key properties of 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid?
4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid has a molecular weight of 276.12 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enoic acid is sourced from PubChem (CID 90686350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).