3-azido-6-phenylhexanoic acid

C12H15N3O2 — CID 139971707

IUPAC3-azido-6-phenylhexanoic acid
SMILES[N-]=[N+]=NC(CCCc1ccccc1)CC(=O)O
InChIInChI=1S/C12H15N3O2/c13-15-14-11(9-12(16)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,16,17)
InChIKeyXVSNMRPIKLNQHA-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.16
Rot. Bonds7

About 3-azido-6-phenylhexanoic acid

3-azido-6-phenylhexanoic acid (PubChem CID 139971707) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-azido-6-phenylhexanoic acid.

Molecular Properties

Compound Name3-azido-6-phenylhexanoic acid
PubChem CID139971707
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-azido-6-phenylhexanoic acid
SMILES[N-]=[N+]=NC(CCCc1ccccc1)CC(=O)O
InChIInChI=1S/C12H15N3O2/c13-15-14-11(9-12(16)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,16,17)
InChIKeyXVSNMRPIKLNQHA-UHFFFAOYSA-N
XLogP3.16
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-7-methyloctanoic acid
CID 139971705
3-azidopentanedioic acid
CID 150148119
3,4-diazidobutylbenzene
CID 151154204
3-azido-10-methylundecanoic acid
CID 139971697
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
4-[4-[azido(phenyl)methyl]phenyl]butanoic acid
CID 10732631
(3R)-3-azido-4-(4-chlorophenyl)butanoic acid
CID 154996934
3-azidobutylbenzene
CID 11805255
methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate
CID 101199230
7-phenyl-3-phenylsulfanylheptanoic acid
CID 18790157
N-(6-phenylhexan-3-yl)methanimine
CID 134468915

Frequently Asked Questions

What is the IUPAC name of 3-azido-6-phenylhexanoic acid?
The IUPAC name of 3-azido-6-phenylhexanoic acid (CID 139971707) is 3-azido-6-phenylhexanoic acid.
What is the SMILES notation for 3-azido-6-phenylhexanoic acid?
The canonical SMILES for 3-azido-6-phenylhexanoic acid is [N-]=[N+]=NC(CCCc1ccccc1)CC(=O)O.
What is the InChIKey of 3-azido-6-phenylhexanoic acid?
The InChIKey is XVSNMRPIKLNQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-15-14-11(9-12(16)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,16,17).
What are the key properties of 3-azido-6-phenylhexanoic acid?
3-azido-6-phenylhexanoic acid has a molecular weight of 233.27 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-6-phenylhexanoic acid is sourced from PubChem (CID 139971707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).