4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid

C12H11BrN2O3 — CID 114003942

IUPAC4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCNCC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H11BrN2O3/c1-2-5-14-7-11(16)15-10-6-8(12(17)18)3-4-9(10)13/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18)
InChIKeyBMCNQBHLCNLTDU-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.31
Rot. Bonds5

About 4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid

4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid (PubChem CID 114003942) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
PubChem CID114003942
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCNCC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H11BrN2O3/c1-2-5-14-7-11(16)15-10-6-8(12(17)18)3-4-9(10)13/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18)
InChIKeyBMCNQBHLCNLTDU-UHFFFAOYSA-N
XLogP1.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271626
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
N-(4-bromo-2-chlorophenyl)-2-(prop-2-ynylamino)acetamide
CID 112722691
3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid
CID 107813538
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-chloro-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79287048
5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271990
N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 82867637
N-[5-bromo-2-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79286745
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441
N-(2-tert-butylphenyl)-2-(prop-2-ynylamino)acetamide
CID 78912848
2-[2-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]acetic acid
CID 79271614

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid (CID 114003942) is 4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid is C#CCNCC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The InChIKey is BMCNQBHLCNLTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-2-5-14-7-11(16)15-10-6-8(12(17)18)3-4-9(10)13/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid has a molecular weight of 311.14 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 114003942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).