2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid

C12H10ClFN2O3 — CID 107529915

IUPAC2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)Nc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H10ClFN2O3/c1-2-3-9(11(17)18)15-12(19)16-10-6-7(14)4-5-8(10)13/h1,4-6,9H,3H2,(H,17,18)(H2,15,16,19)
InChIKeyABVJMIZDNAHQSL-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.08
Rot. Bonds4

About 2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid

2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid (PubChem CID 107529915) has the molecular formula C12H10ClFN2O3 and a molecular weight of 284.67 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid
PubChem CID107529915
Molecular FormulaC12H10ClFN2O3
Molecular Weight284.67 g/mol
Exact Mass284.04
IUPAC Name2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)Nc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H10ClFN2O3/c1-2-3-9(11(17)18)15-12(19)16-10-6-7(14)4-5-8(10)13/h1,4-6,9H,3H2,(H,17,18)(H2,15,16,19)
InChIKeyABVJMIZDNAHQSL-UHFFFAOYSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131
(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107529791
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 107529838
2-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61182472
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 80756053
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
N-(2-chloro-5-fluorophenyl)acetamide
CID 102458235
3-(2-chloro-5-fluoroanilino)-2-methylpropanoic acid
CID 107528138
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid (CID 107529915) is 2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid is C#CCC(NC(=O)Nc1cc(F)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid?
The InChIKey is ABVJMIZDNAHQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3/c1-2-3-9(11(17)18)15-12(19)16-10-6-7(14)4-5-8(10)13/h1,4-6,9H,3H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid?
2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid has a molecular weight of 284.67 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid is sourced from PubChem (CID 107529915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).