7-amino-4-oxohept-2-ynoic acid

C7H9NO3 — CID 123203283

IUPAC7-amino-4-oxohept-2-ynoic acid
SMILESNCCCC(=O)C#CC(=O)O
InChIInChI=1S/C7H9NO3/c8-5-1-2-6(9)3-4-7(10)11/h1-2,5,8H2,(H,10,11)
InChIKeyGGSNPBLCCINJKL-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.62
Rot. Bonds3

About 7-amino-4-oxohept-2-ynoic acid

7-amino-4-oxohept-2-ynoic acid (PubChem CID 123203283) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 7-amino-4-oxohept-2-ynoic acid.

Molecular Properties

Compound Name7-amino-4-oxohept-2-ynoic acid
PubChem CID123203283
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name7-amino-4-oxohept-2-ynoic acid
SMILESNCCCC(=O)C#CC(=O)O
InChIInChI=1S/C7H9NO3/c8-5-1-2-6(9)3-4-7(10)11/h1-2,5,8H2,(H,10,11)
InChIKeyGGSNPBLCCINJKL-UHFFFAOYSA-N
XLogP-0.62
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-aminobutanoic acid;dihydrochloride
CID 87111723
potassium;4-aminobutanoic acid;hydride
CID 173078667
4-aminobutanoic acid;urea
CID 87654258
acetic acid;propane-1,3-diamine
CID 158444659
nonanedioic acid;tridecane-1,13-diamine
CID 21330241
heptanedioic acid;hexane-1,6-diamine
CID 174639050
4-aminobutanoic acid;2-chloro-2-methylpropane
CID 155408574
(2E)-5-amino-2-hydroxyiminopentanoic acid
CID 15030766
magnesium;bis(4-aminobutanoic acid);butanoic acid
CID 11956325
12-aminododecanoic acid;hydrochloride
CID 12651573
6-aminohexanoic acid;zinc
CID 175049463
4-aminobutaneperoxoic acid
CID 10887886

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-oxohept-2-ynoic acid?
The IUPAC name of 7-amino-4-oxohept-2-ynoic acid (CID 123203283) is 7-amino-4-oxohept-2-ynoic acid.
What is the SMILES notation for 7-amino-4-oxohept-2-ynoic acid?
The canonical SMILES for 7-amino-4-oxohept-2-ynoic acid is NCCCC(=O)C#CC(=O)O.
What is the InChIKey of 7-amino-4-oxohept-2-ynoic acid?
The InChIKey is GGSNPBLCCINJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c8-5-1-2-6(9)3-4-7(10)11/h1-2,5,8H2,(H,10,11).
What are the key properties of 7-amino-4-oxohept-2-ynoic acid?
7-amino-4-oxohept-2-ynoic acid has a molecular weight of 155.15 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-oxohept-2-ynoic acid is sourced from PubChem (CID 123203283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).