1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one

C15H21N3O2 — CID 159902674

IUPAC1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one
SMILES[N-]=[N+]=NCc1ccc(C(=O)CCCCCCCO)cc1
InChIInChI=1S/C15H21N3O2/c16-18-17-12-13-7-9-14(10-8-13)15(20)6-4-2-1-3-5-11-19/h7-10,19H,1-6,11-12H2
InChIKeyVBZXLUICZRKDMT-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.01
Rot. Bonds10

About 1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one

1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one (PubChem CID 159902674) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one.

Molecular Properties

Compound Name1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one
PubChem CID159902674
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one
SMILES[N-]=[N+]=NCc1ccc(C(=O)CCCCCCCO)cc1
InChIInChI=1S/C15H21N3O2/c16-18-17-12-13-7-9-14(10-8-13)15(20)6-4-2-1-3-5-11-19/h7-10,19H,1-6,11-12H2
InChIKeyVBZXLUICZRKDMT-UHFFFAOYSA-N
XLogP4.01
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one?
The IUPAC name of 1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one (CID 159902674) is 1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one.
What is the SMILES notation for 1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one?
The canonical SMILES for 1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one is [N-]=[N+]=NCc1ccc(C(=O)CCCCCCCO)cc1.
What is the InChIKey of 1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one?
The InChIKey is VBZXLUICZRKDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-18-17-12-13-7-9-14(10-8-13)15(20)6-4-2-1-3-5-11-19/h7-10,19H,1-6,11-12H2.
What are the key properties of 1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one?
1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one has a molecular weight of 275.35 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one is sourced from PubChem (CID 159902674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).