methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate

C16H13N5O2 — CID 156695209

IUPACmethyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2-c2ccc[nH]2)c1N=[N+]=[N-]
InChIInChI=1S/C16H13N5O2/c1-23-16(22)11-5-2-7-14(15(11)19-20-17)21-10-4-8-13(21)12-6-3-9-18-12/h2-10,18H,1H3
InChIKeyRBAYEWBOCPZXII-UHFFFAOYSA-N
MW307.31 g/mol
LogP4.20
Rot. Bonds4

About methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate

methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate (PubChem CID 156695209) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate
PubChem CID156695209
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Namemethyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2-c2ccc[nH]2)c1N=[N+]=[N-]
InChIInChI=1S/C16H13N5O2/c1-23-16(22)11-5-2-7-14(15(11)19-20-17)21-10-4-8-13(21)12-6-3-9-18-12/h2-10,18H,1H3
InChIKeyRBAYEWBOCPZXII-UHFFFAOYSA-N
XLogP4.20
TPSA95.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 54.20
H-Bond Donors ≤ 51
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 2-[2-(azidomethyl)pyrrol-1-yl]benzoate
CID 10264374
methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate
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methyl 2-(2-oxo-1H-imidazol-3-yl)benzoate
CID 172992933
methyl 2-hydroxy-3-isocyanobenzoate
CID 87280860
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-azido-8-tert-butylquinoline-3-carboxylate
CID 102614686
methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate
CID 13047031
methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate
CID 136984627
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate
CID 150048479
1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate
CID 161233819
methyl 2-azidosulfonylbenzoate
CID 25128429

Frequently Asked Questions

What is the IUPAC name of methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate (CID 156695209) is methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2-c2ccc[nH]2)c1N=[N+]=[N-].
What is the InChIKey of methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate?
The InChIKey is RBAYEWBOCPZXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-23-16(22)11-5-2-7-14(15(11)19-20-17)21-10-4-8-13(21)12-6-3-9-18-12/h2-10,18H,1H3.
What are the key properties of methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate?
methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate has a molecular weight of 307.31 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-3-[2-(1H-pyrrol-2-yl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 156695209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).