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

C11H10BrCl2NO2 — CID 107791302

IUPAC2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid
SMILESO=C(O)C(Nc1ccc(Br)c(Cl)c1Cl)C1CC1
InChIInChI=1S/C11H10BrCl2NO2/c12-6-3-4-7(9(14)8(6)13)15-10(11(16)17)5-1-2-5/h3-5,10,15H,1-2H2,(H,16,17)
InChIKeyXARXDGQYTFNJBH-UHFFFAOYSA-N
MW339.02 g/mol
LogP4.03
Rot. Bonds4

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

2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid (PubChem CID 107791302) has the molecular formula C11H10BrCl2NO2 and a molecular weight of 339.02 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid
PubChem CID107791302
Molecular FormulaC11H10BrCl2NO2
Molecular Weight339.02 g/mol
Exact Mass336.93
IUPAC Name2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid
SMILESO=C(O)C(Nc1ccc(Br)c(Cl)c1Cl)C1CC1
InChIInChI=1S/C11H10BrCl2NO2/c12-6-3-4-7(9(14)8(6)13)15-10(11(16)17)5-1-2-5/h3-5,10,15H,1-2H2,(H,16,17)
InChIKeyXARXDGQYTFNJBH-UHFFFAOYSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.02
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-chloroanilino)-2-cyclopropylacetic acid
CID 103259308
2-cyclopropyl-2-(2,6-dibromoanilino)acetic acid
CID 107601020
2-(4-chloro-2-iodoanilino)-2-cyclopropylacetic acid
CID 107636575
2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid
CID 82797571
2-(4-chloroanilino)-2-cyclopropylacetic acid
CID 61310557
2-(4-chloro-2-nitroanilino)-2-cyclopropylacetic acid
CID 62697134
2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid
CID 107791298
4-bromo-2,3-dichloro-N-[cyclopropyl-(4-fluorophenyl)methyl]aniline
CID 107787702
2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid
CID 103414999
4-(4-bromo-2,3-dichloroanilino)pentanoic acid
CID 114001638
2-cyclopropyl-2-(3,5-dichloroanilino)acetic acid
CID 103233225
2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid
CID 107133026

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid?
The IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid (CID 107791302) is 2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid.
What is the SMILES notation for 2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid?
The canonical SMILES for 2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid is O=C(O)C(Nc1ccc(Br)c(Cl)c1Cl)C1CC1.
What is the InChIKey of 2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid?
The InChIKey is XARXDGQYTFNJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2NO2/c12-6-3-4-7(9(14)8(6)13)15-10(11(16)17)5-1-2-5/h3-5,10,15H,1-2H2,(H,16,17).
What are the key properties of 2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid?
2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid has a molecular weight of 339.02 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid is sourced from PubChem (CID 107791302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).