6-(3-ethynylanilino)-6-oxohexanoic acid

C14H15NO3 — CID 43529234

IUPAC6-(3-ethynylanilino)-6-oxohexanoic acid
SMILESC#Cc1cccc(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C14H15NO3/c1-2-11-6-5-7-12(10-11)15-13(16)8-3-4-9-14(17)18/h1,5-7,10H,3-4,8-9H2,(H,15,16)(H,17,18)
InChIKeyNCUZXWBVNMTNIW-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.25
Rot. Bonds6

About 6-(3-ethynylanilino)-6-oxohexanoic acid

6-(3-ethynylanilino)-6-oxohexanoic acid (PubChem CID 43529234) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-(3-ethynylanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-ethynylanilino)-6-oxohexanoic acid
PubChem CID43529234
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name6-(3-ethynylanilino)-6-oxohexanoic acid
SMILESC#Cc1cccc(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C14H15NO3/c1-2-11-6-5-7-12(10-11)15-13(16)8-3-4-9-14(17)18/h1,5-7,10H,3-4,8-9H2,(H,15,16)(H,17,18)
InChIKeyNCUZXWBVNMTNIW-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447186
6-amino-N-(3-ethynylphenyl)hexanamide
CID 24703584
N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852147
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840
6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447322
N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide
CID 47028332
N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 51337792
5-[3-(carbamoylamino)anilino]-5-oxopentanoic acid
CID 54868224
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethynylanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(3-ethynylanilino)-6-oxohexanoic acid (CID 43529234) is 6-(3-ethynylanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-ethynylanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(3-ethynylanilino)-6-oxohexanoic acid is C#Cc1cccc(NC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-(3-ethynylanilino)-6-oxohexanoic acid?
The InChIKey is NCUZXWBVNMTNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-11-6-5-7-12(10-11)15-13(16)8-3-4-9-14(17)18/h1,5-7,10H,3-4,8-9H2,(H,15,16)(H,17,18).
What are the key properties of 6-(3-ethynylanilino)-6-oxohexanoic acid?
6-(3-ethynylanilino)-6-oxohexanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethynylanilino)-6-oxohexanoic acid is sourced from PubChem (CID 43529234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).