methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate

C13H12N4O2 — CID 10264374

IUPACmethyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cccc1CN=[N+]=[N-]
InChIInChI=1S/C13H12N4O2/c1-19-13(18)11-6-2-3-7-12(11)17-8-4-5-10(17)9-15-16-14/h2-8H,9H2,1H3
InChIKeyMEQFGJCADUVRNN-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.07
Rot. Bonds4

About methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate

methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate (PubChem CID 10264374) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate
PubChem CID10264374
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Namemethyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1cccc1CN=[N+]=[N-]
InChIInChI=1S/C13H12N4O2/c1-19-13(18)11-6-2-3-7-12(11)17-8-4-5-10(17)9-15-16-14/h2-8H,9H2,1H3
InChIKeyMEQFGJCADUVRNN-UHFFFAOYSA-N
XLogP3.07
TPSA79.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl 4-(azidomethyl)naphthalene-1-carboxylate
CID 20763045
methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate
CID 18945223
methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate
CID 13047031
methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate
CID 57006779
methyl 2-(2-oxo-1H-imidazol-3-yl)benzoate
CID 172992933
methyl 2-(2-azidoethoxymethyl)benzoate
CID 170346138
2-(azidomethyl)benzoyl chloride
CID 11171565
methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate
CID 156695209
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 3-(azidomethyl)-2,6-difluorobenzoate
CID 155573746

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate (CID 10264374) is methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1cccc1CN=[N+]=[N-].
What is the InChIKey of methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate?
The InChIKey is MEQFGJCADUVRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-19-13(18)11-6-2-3-7-12(11)17-8-4-5-10(17)9-15-16-14/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate?
methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate has a molecular weight of 256.26 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 10264374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).