2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid

C12H13Br2NO3 — CID 103414999

IUPAC2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid
SMILESCOc1cc(NC(C(=O)O)C2CC2)c(Br)cc1Br
InChIInChI=1S/C12H13Br2NO3/c1-18-10-5-9(7(13)4-8(10)14)15-11(12(16)17)6-2-3-6/h4-6,11,15H,2-3H2,1H3,(H,16,17)
InChIKeyZTDBXNRIBMYPOA-UHFFFAOYSA-N
MW379.05 g/mol
LogP3.50
Rot. Bonds5

About 2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid

2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid (PubChem CID 103414999) has the molecular formula C12H13Br2NO3 and a molecular weight of 379.05 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid
PubChem CID103414999
Molecular FormulaC12H13Br2NO3
Molecular Weight379.05 g/mol
Exact Mass376.93
IUPAC Name2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid
SMILESCOc1cc(NC(C(=O)O)C2CC2)c(Br)cc1Br
InChIInChI=1S/C12H13Br2NO3/c1-18-10-5-9(7(13)4-8(10)14)15-11(12(16)17)6-2-3-6/h4-6,11,15H,2-3H2,1H3,(H,16,17)
InChIKeyZTDBXNRIBMYPOA-UHFFFAOYSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.05
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-chloroanilino)-2-cyclopropylacetic acid
CID 103259308
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
2-cyclohexyl-2-(2-methoxyanilino)acetic acid
CID 54890828
2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid
CID 103262074
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid
CID 82797571
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 103416279
2-(2,4-dibromo-5-methoxyanilino)butanamide
CID 103413422
2-[(2,4-dibromo-5-methoxyphenyl)sulfamoyl]propanoic acid
CID 103410995
2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid
CID 107791302
2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-cyclopropylacetic acid
CID 120521147
2,4-dibromo-5-methoxy-N-pentan-3-ylaniline
CID 103411897

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid?
The IUPAC name of 2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid (CID 103414999) is 2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid?
The canonical SMILES for 2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid is COc1cc(NC(C(=O)O)C2CC2)c(Br)cc1Br.
What is the InChIKey of 2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid?
The InChIKey is ZTDBXNRIBMYPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3/c1-18-10-5-9(7(13)4-8(10)14)15-11(12(16)17)6-2-3-6/h4-6,11,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid?
2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid has a molecular weight of 379.05 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid is sourced from PubChem (CID 103414999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).