methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate

C12H13N3O2 — CID 175033611

IUPACmethyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2CN=[N+]=[N-])CC1
InChIInChI=1S/C12H13N3O2/c1-17-11(16)12(6-7-12)10-5-3-2-4-9(10)8-14-15-13/h2-5H,6-8H2,1H3
InChIKeyABSFZQMFUGWDRI-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.70
Rot. Bonds4

About methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate

methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 175033611) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID175033611
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2CN=[N+]=[N-])CC1
InChIInChI=1S/C12H13N3O2/c1-17-11(16)12(6-7-12)10-5-3-2-4-9(10)8-14-15-13/h2-5H,6-8H2,1H3
InChIKeyABSFZQMFUGWDRI-UHFFFAOYSA-N
XLogP2.70
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.70
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 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate (CID 175033611) is methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccccc2CN=[N+]=[N-])CC1.
What is the InChIKey of methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is ABSFZQMFUGWDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-11(16)12(6-7-12)10-5-3-2-4-9(10)8-14-15-13/h2-5H,6-8H2,1H3.
What are the key properties of methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate?
methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 175033611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).