2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid

C10H10BrCl2NO3 — CID 107791298

IUPAC2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(Br)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C10H10BrCl2NO3/c1-17-4-7(10(15)16)14-6-3-2-5(11)8(12)9(6)13/h2-3,7,14H,4H2,1H3,(H,15,16)
InChIKeyZQSGKYJRDWOJQQ-UHFFFAOYSA-N
MW343.00 g/mol
LogP3.27
Rot. Bonds5

About 2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid

2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid (PubChem CID 107791298) has the molecular formula C10H10BrCl2NO3 and a molecular weight of 343.00 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid
PubChem CID107791298
Molecular FormulaC10H10BrCl2NO3
Molecular Weight343.00 g/mol
Exact Mass340.92
IUPAC Name2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(Br)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C10H10BrCl2NO3/c1-17-4-7(10(15)16)14-6-3-2-5(11)8(12)9(6)13/h2-3,7,14H,4H2,1H3,(H,15,16)
InChIKeyZQSGKYJRDWOJQQ-UHFFFAOYSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.00
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate
CID 107788119
2-(4-bromo-2,3-dichloroanilino)-N-(3-methoxypropyl)propanamide
CID 107788878
2-(4-carbamoyl-2-chloroanilino)-3-methoxypropanoic acid
CID 81078412
4-(4-bromo-2,3-dichloroanilino)pentanoic acid
CID 114001638
2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
CID 103261943
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
2-(2-fluoro-4-methylanilino)-3-methoxypropanoic acid
CID 103236307
2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid
CID 114901138
3-methoxy-2-[2-(2-methoxyethyl)anilino]propanoic acid
CID 103268791
N-(4-bromo-2,3-dichlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 114001833
2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid
CID 107791302

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid?
The IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid (CID 107791298) is 2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid is COCC(Nc1ccc(Br)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid?
The InChIKey is ZQSGKYJRDWOJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrCl2NO3/c1-17-4-7(10(15)16)14-6-3-2-5(11)8(12)9(6)13/h2-3,7,14H,4H2,1H3,(H,15,16).
What are the key properties of 2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid?
2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid has a molecular weight of 343.00 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid is sourced from PubChem (CID 107791298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).