2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid

C12H11BrN2O3 — CID 114901176

IUPAC2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid
SMILESC#CCC(Nc1cc(Br)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C12H11BrN2O3/c1-2-3-9(12(17)18)15-10-6-7(13)4-5-8(10)11(14)16/h1,4-6,9,15H,3H2,(H2,14,16)(H,17,18)
InChIKeyKBRXLWOIBUTXHM-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.44
Rot. Bonds5

About 2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid

2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid (PubChem CID 114901176) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid
PubChem CID114901176
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid
SMILESC#CCC(Nc1cc(Br)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C12H11BrN2O3/c1-2-3-9(12(17)18)15-10-6-7(13)4-5-8(10)11(14)16/h1,4-6,9,15H,3H2,(H2,14,16)(H,17,18)
InChIKeyKBRXLWOIBUTXHM-UHFFFAOYSA-N
XLogP1.44
TPSA92.42 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 ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-carbamoylanilino)butanoic acid
CID 114900890
2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid
CID 114901138
4-bromo-2-[[(1R)-1-phenylethyl]amino]benzamide
CID 125464660
3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid
CID 114901204
2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
CID 114901061
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
CID 114905463
2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide
CID 114905562
2-(5-bromo-2-methylanilino)pentanoic acid
CID 83038608
3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid
CID 114901066
2-(carbamoylamino)pent-4-ynoic acid
CID 56660957
4-bromo-2-(fluoromethyl)benzamide
CID 91008252
methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate
CID 114890050

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid?
The IUPAC name of 2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid (CID 114901176) is 2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid.
What is the SMILES notation for 2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid?
The canonical SMILES for 2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid is C#CCC(Nc1cc(Br)ccc1C(N)=O)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid?
The InChIKey is KBRXLWOIBUTXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-2-3-9(12(17)18)15-10-6-7(13)4-5-8(10)11(14)16/h1,4-6,9,15H,3H2,(H2,14,16)(H,17,18).
What are the key properties of 2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid?
2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid has a molecular weight of 311.14 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid is sourced from PubChem (CID 114901176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).