2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid

C12H10BrFN2O3 — CID 79283373

IUPAC2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C12H10BrFN2O3/c1-2-5-16(7-11(17)18)12(19)15-10-6-8(13)3-4-9(10)14/h1,3-4,6H,5,7H2,(H,15,19)(H,17,18)
InChIKeyZKOVCQRCZNLCKW-UHFFFAOYSA-N
MW329.13 g/mol
LogP2.14
Rot. Bonds4

About 2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid

2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79283373) has the molecular formula C12H10BrFN2O3 and a molecular weight of 329.13 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79283373
Molecular FormulaC12H10BrFN2O3
Molecular Weight329.13 g/mol
Exact Mass327.99
IUPAC Name2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C12H10BrFN2O3/c1-2-5-16(7-11(17)18)12(19)15-10-6-8(13)3-4-9(10)14/h1,3-4,6H,5,7H2,(H,15,19)(H,17,18)
InChIKeyZKOVCQRCZNLCKW-UHFFFAOYSA-N
XLogP2.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 52.14
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-[(5-bromo-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43555976
2-[(2,6-difluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284756
2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid
CID 107642217
2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283991
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
CID 61205603
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 111117091
2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283008
2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283330
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120739
2-[carboxymethyl-[(4-chloro-2-fluorophenyl)carbamoyl]amino]acetic acid
CID 63645802
2-[prop-2-ynyl(thiophen-3-ylcarbamoyl)amino]acetic acid
CID 79286710
2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79277035

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid (CID 79283373) is 2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)Nc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is ZKOVCQRCZNLCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3/c1-2-5-16(7-11(17)18)12(19)15-10-6-8(13)3-4-9(10)14/h1,3-4,6H,5,7H2,(H,15,19)(H,17,18).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 329.13 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).