3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid

C10H14N2O2 — CID 138805624

IUPAC3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid
SMILESC#CCCCCC1(CCC(=O)O)N=N1
InChIInChI=1S/C10H14N2O2/c1-2-3-4-5-7-10(11-12-10)8-6-9(13)14/h1H,3-8H2,(H,13,14)
InChIKeyFLSGQWLYHRKAPW-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.21
Rot. Bonds7

About 3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid

3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid (PubChem CID 138805624) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid
PubChem CID138805624
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid
SMILESC#CCCCCC1(CCC(=O)O)N=N1
InChIInChI=1S/C10H14N2O2/c1-2-3-4-5-7-10(11-12-10)8-6-9(13)14/h1H,3-8H2,(H,13,14)
InChIKeyFLSGQWLYHRKAPW-UHFFFAOYSA-N
XLogP2.21
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid
CID 122553591
heptadec-16-ynoic acid
CID 5312626
3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid
CID 137453362
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
4-(3-nonyldiazirin-3-yl)butanoic acid
CID 171522865
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 136574179
6-(hex-5-ynylamino)hexanoic acid
CID 106212008
trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 166417934
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780

Frequently Asked Questions

What is the IUPAC name of 3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid?
The IUPAC name of 3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid (CID 138805624) is 3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid.
What is the SMILES notation for 3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid?
The canonical SMILES for 3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid is C#CCCCCC1(CCC(=O)O)N=N1.
What is the InChIKey of 3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid?
The InChIKey is FLSGQWLYHRKAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-3-4-5-7-10(11-12-10)8-6-9(13)14/h1H,3-8H2,(H,13,14).
What are the key properties of 3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid?
3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid has a molecular weight of 194.23 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid is sourced from PubChem (CID 138805624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).