[2-(azidomethyl)phenyl] 2-methylpropanoate

C11H13N3O2 — CID 174537569

IUPAC[2-(azidomethyl)phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccccc1CN=[N+]=[N-]
InChIInChI=1S/C11H13N3O2/c1-8(2)11(15)16-10-6-4-3-5-9(10)7-13-14-12/h3-6,8H,7H2,1-2H3
InChIKeyLQPPFRXZRHCWGG-UHFFFAOYSA-N
MW219.24 g/mol
LogP3.06
Rot. Bonds4

About [2-(azidomethyl)phenyl] 2-methylpropanoate

[2-(azidomethyl)phenyl] 2-methylpropanoate (PubChem CID 174537569) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is [2-(azidomethyl)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(azidomethyl)phenyl] 2-methylpropanoate
PubChem CID174537569
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name[2-(azidomethyl)phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccccc1CN=[N+]=[N-]
InChIInChI=1S/C11H13N3O2/c1-8(2)11(15)16-10-6-4-3-5-9(10)7-13-14-12/h3-6,8H,7H2,1-2H3
InChIKeyLQPPFRXZRHCWGG-UHFFFAOYSA-N
XLogP3.06
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 53.06
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(azidomethyl)-2-methoxybenzene
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[2-(acetyloxymethyl)phenyl] 2-methylpropanoate
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(2-methoxyphenyl) 2-methylpropanoate
CID 836904
2-(azidomethyl)benzoyl chloride
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2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
azidomethyl 3-(azidomethyl)-2-methylbenzoate
CID 174928124
methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate
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2-[2-(azidomethyl)phenyl]acetaldehyde
CID 91527189
methyl 4-(azidomethyl)naphthalene-1-carboxylate
CID 20763045
[2-(2-formylbenzoyl)phenyl] 2-methylpropanoate
CID 123767326
[2-(bromomethyl)phenyl] methyl carbonate
CID 122649168
(4-methoxynaphthalen-1-yl) 2-methylpropanoate
CID 142734241

Frequently Asked Questions

What is the IUPAC name of [2-(azidomethyl)phenyl] 2-methylpropanoate?
The IUPAC name of [2-(azidomethyl)phenyl] 2-methylpropanoate (CID 174537569) is [2-(azidomethyl)phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-(azidomethyl)phenyl] 2-methylpropanoate?
The canonical SMILES for [2-(azidomethyl)phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccccc1CN=[N+]=[N-].
What is the InChIKey of [2-(azidomethyl)phenyl] 2-methylpropanoate?
The InChIKey is LQPPFRXZRHCWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8(2)11(15)16-10-6-4-3-5-9(10)7-13-14-12/h3-6,8H,7H2,1-2H3.
What are the key properties of [2-(azidomethyl)phenyl] 2-methylpropanoate?
[2-(azidomethyl)phenyl] 2-methylpropanoate has a molecular weight of 219.24 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azidomethyl)phenyl] 2-methylpropanoate is sourced from PubChem (CID 174537569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).