4-(4-bromoanilino)but-2-ynoic acid

C10H8BrNO2 — CID 115047197

IUPAC4-(4-bromoanilino)but-2-ynoic acid
SMILESO=C(O)C#CCNc1ccc(Br)cc1
InChIInChI=1S/C10H8BrNO2/c11-8-3-5-9(6-4-8)12-7-1-2-10(13)14/h3-6,12H,7H2,(H,13,14)
InChIKeyJTNCSNHSEGPFDB-UHFFFAOYSA-N
MW254.08 g/mol
LogP1.95
Rot. Bonds2

About 4-(4-bromoanilino)but-2-ynoic acid

4-(4-bromoanilino)but-2-ynoic acid (PubChem CID 115047197) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 4-(4-bromoanilino)but-2-ynoic acid.

Molecular Properties

Compound Name4-(4-bromoanilino)but-2-ynoic acid
PubChem CID115047197
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name4-(4-bromoanilino)but-2-ynoic acid
SMILESO=C(O)C#CCNc1ccc(Br)cc1
InChIInChI=1S/C10H8BrNO2/c11-8-3-5-9(6-4-8)12-7-1-2-10(13)14/h3-6,12H,7H2,(H,13,14)
InChIKeyJTNCSNHSEGPFDB-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromoanilino)acetic acid
CID 6917281
2-(4-bromoanilino)-N,N-dimethylacetamide
CID 28581140
2-(4-bromoanilino)-N-propan-2-ylacetamide
CID 17401945
3-(4-bromoanilino)propanamide;ethane
CID 169234714
1-(4-bromophenyl)-2-(4-ethylanilino)ethanone
CID 110823643
2-(4-bromoanilino)-3-hydroxy-2-methylpropanoic acid
CID 130509235
2-(4-bromoanilino)-2-methylbutanoic acid
CID 60994678
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
N-(4-bromophenyl)prop-2-ynamide
CID 43134274
(2S)-1-(4-bromoanilino)propan-2-ol
CID 39247732
2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid
CID 103234443
1-(4-bromophenyl)-3-(4-phenylanilino)propan-1-one
CID 602905

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoanilino)but-2-ynoic acid?
The IUPAC name of 4-(4-bromoanilino)but-2-ynoic acid (CID 115047197) is 4-(4-bromoanilino)but-2-ynoic acid.
What is the SMILES notation for 4-(4-bromoanilino)but-2-ynoic acid?
The canonical SMILES for 4-(4-bromoanilino)but-2-ynoic acid is O=C(O)C#CCNc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromoanilino)but-2-ynoic acid?
The InChIKey is JTNCSNHSEGPFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c11-8-3-5-9(6-4-8)12-7-1-2-10(13)14/h3-6,12H,7H2,(H,13,14).
What are the key properties of 4-(4-bromoanilino)but-2-ynoic acid?
4-(4-bromoanilino)but-2-ynoic acid has a molecular weight of 254.08 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoanilino)but-2-ynoic acid is sourced from PubChem (CID 115047197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).