4-(hex-5-en-3-yn-2-ylamino)benzoic acid

C13H13NO2 — CID 57049420

IUPAC4-(hex-5-en-3-yn-2-ylamino)benzoic acid
SMILESC=CC#CC(C)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13NO2/c1-3-4-5-10(2)14-12-8-6-11(7-9-12)13(15)16/h3,6-10,14H,1H2,2H3,(H,15,16)
InChIKeyAFPORNAQNANTCT-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.37
Rot. Bonds3

About 4-(hex-5-en-3-yn-2-ylamino)benzoic acid

4-(hex-5-en-3-yn-2-ylamino)benzoic acid (PubChem CID 57049420) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-(hex-5-en-3-yn-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-(hex-5-en-3-yn-2-ylamino)benzoic acid
PubChem CID57049420
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-(hex-5-en-3-yn-2-ylamino)benzoic acid
SMILESC=CC#CC(C)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13NO2/c1-3-4-5-10(2)14-12-8-6-11(7-9-12)13(15)16/h3,6-10,14H,1H2,2H3,(H,15,16)
InChIKeyAFPORNAQNANTCT-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.37
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

4-[[(1R)-1-carboxyethyl]amino]benzoic acid
CID 45089845
4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
CID 113466795
4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 65332857
4-(1,1-difluoropropan-2-ylamino)benzoic acid
CID 102868222
4-but-3-en-1-ynylbenzoic acid
CID 129168018
4-(1-aminopropan-2-ylamino)benzoic acid
CID 103387752
bis(prop-1-ene);terephthalic acid
CID 159254525
4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid
CID 60781692
4-(4-acetamidoanilino)benzoic acid
CID 11425691
ethene;prop-1-ene;terephthalic acid
CID 70629697
4-(ethenylcarbamoylamino)benzoic acid
CID 76851362
ethane-1,1-diol;terephthalic acid
CID 68971815

Frequently Asked Questions

What is the IUPAC name of 4-(hex-5-en-3-yn-2-ylamino)benzoic acid?
The IUPAC name of 4-(hex-5-en-3-yn-2-ylamino)benzoic acid (CID 57049420) is 4-(hex-5-en-3-yn-2-ylamino)benzoic acid.
What is the SMILES notation for 4-(hex-5-en-3-yn-2-ylamino)benzoic acid?
The canonical SMILES for 4-(hex-5-en-3-yn-2-ylamino)benzoic acid is C=CC#CC(C)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(hex-5-en-3-yn-2-ylamino)benzoic acid?
The InChIKey is AFPORNAQNANTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-4-5-10(2)14-12-8-6-11(7-9-12)13(15)16/h3,6-10,14H,1H2,2H3,(H,15,16).
What are the key properties of 4-(hex-5-en-3-yn-2-ylamino)benzoic acid?
4-(hex-5-en-3-yn-2-ylamino)benzoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-5-en-3-yn-2-ylamino)benzoic acid is sourced from PubChem (CID 57049420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).