methyl 2-[4-(azidomethyl)phenyl]pentanoate

C13H17N3O2 — CID 19934314

IUPACmethyl 2-[4-(azidomethyl)phenyl]pentanoate
SMILESCCCC(C(=O)OC)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C13H17N3O2/c1-3-4-12(13(17)18-2)11-7-5-10(6-8-11)9-15-16-14/h5-8,12H,3-4,9H2,1-2H3
InChIKeyVVIITDUNFMDYPE-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[4-(azidomethyl)phenyl]pentanoate

methyl 2-[4-(azidomethyl)phenyl]pentanoate (PubChem CID 19934314) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl 2-[4-(azidomethyl)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[4-(azidomethyl)phenyl]pentanoate
PubChem CID19934314
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl 2-[4-(azidomethyl)phenyl]pentanoate
SMILESCCCC(C(=O)OC)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C13H17N3O2/c1-3-4-12(13(17)18-2)11-7-5-10(6-8-11)9-15-16-14/h5-8,12H,3-4,9H2,1-2H3
InChIKeyVVIITDUNFMDYPE-UHFFFAOYSA-N
XLogP3.55
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(azidomethyl)phenyl]pentanoate?
The IUPAC name of methyl 2-[4-(azidomethyl)phenyl]pentanoate (CID 19934314) is methyl 2-[4-(azidomethyl)phenyl]pentanoate.
What is the SMILES notation for methyl 2-[4-(azidomethyl)phenyl]pentanoate?
The canonical SMILES for methyl 2-[4-(azidomethyl)phenyl]pentanoate is CCCC(C(=O)OC)c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of methyl 2-[4-(azidomethyl)phenyl]pentanoate?
The InChIKey is VVIITDUNFMDYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-4-12(13(17)18-2)11-7-5-10(6-8-11)9-15-16-14/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of methyl 2-[4-(azidomethyl)phenyl]pentanoate?
methyl 2-[4-(azidomethyl)phenyl]pentanoate has a molecular weight of 247.30 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(azidomethyl)phenyl]pentanoate is sourced from PubChem (CID 19934314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).