2-[2-(azidomethyl)phenyl]acetic acid

C9H9N3O2 — CID 3016229

IUPAC2-[2-(azidomethyl)phenyl]acetic acid
SMILES[N-]=[N+]=NCc1ccccc1CC(=O)O
InChIInChI=1S/C9H9N3O2/c10-12-11-6-8-4-2-1-3-7(8)5-9(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyKVHOGDSCPNRSLD-UHFFFAOYSA-N
MW191.19 g/mol
LogP2.12
Rot. Bonds4

About 2-[2-(azidomethyl)phenyl]acetic acid

2-[2-(azidomethyl)phenyl]acetic acid (PubChem CID 3016229) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-[2-(azidomethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(azidomethyl)phenyl]acetic acid
PubChem CID3016229
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2-[2-(azidomethyl)phenyl]acetic acid
SMILES[N-]=[N+]=NCc1ccccc1CC(=O)O
InChIInChI=1S/C9H9N3O2/c10-12-11-6-8-4-2-1-3-7(8)5-9(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyKVHOGDSCPNRSLD-UHFFFAOYSA-N
XLogP2.12
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azidomethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(azidomethyl)phenyl]acetic acid (CID 3016229) is 2-[2-(azidomethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(azidomethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(azidomethyl)phenyl]acetic acid is [N-]=[N+]=NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(azidomethyl)phenyl]acetic acid?
The InChIKey is KVHOGDSCPNRSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c10-12-11-6-8-4-2-1-3-7(8)5-9(13)14/h1-4H,5-6H2,(H,13,14).
What are the key properties of 2-[2-(azidomethyl)phenyl]acetic acid?
2-[2-(azidomethyl)phenyl]acetic acid has a molecular weight of 191.19 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azidomethyl)phenyl]acetic acid is sourced from PubChem (CID 3016229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).