methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate

C11H12N4O2 — CID 169462355

IUPACmethyl 5-amino-2-(3-azidoprop-1-enyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1C=CCN=[N+]=[N-]
InChIInChI=1S/C11H12N4O2/c1-17-11(16)10-7-9(12)5-4-8(10)3-2-6-14-15-13/h2-5,7H,6,12H2,1H3
InChIKeyQCIMRIDFOXSEDI-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.38
Rot. Bonds4

About methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate

methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate (PubChem CID 169462355) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3-azidoprop-1-enyl)benzoate
PubChem CID169462355
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namemethyl 5-amino-2-(3-azidoprop-1-enyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1C=CCN=[N+]=[N-]
InChIInChI=1S/C11H12N4O2/c1-17-11(16)10-7-9(12)5-4-8(10)3-2-6-14-15-13/h2-5,7H,6,12H2,1H3
InChIKeyQCIMRIDFOXSEDI-UHFFFAOYSA-N
XLogP2.38
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(3-azidoprop-1-enyl)-5-nitrobenzoate
CID 169462624
methyl 4-(3-azidoprop-1-enyl)-3-hydroxybenzoate
CID 169462797
4-amino-2-(3-azidoprop-1-enyl)phenol
CID 169461517
methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate
CID 169461710
3-(3-azidoprop-1-enyl)-4-fluoroaniline
CID 169461451
methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate
CID 169461595
2-[2-(3-azidoprop-1-enyl)-4-methoxyphenyl]acetic acid
CID 169462559
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701
methyl 5-amino-2-chlorobenzoate
CID 5200412
4-(3-azidoprop-1-enyl)benzene-1,2-diamine
CID 169461436
5-(3-azidoprop-1-enyl)-6-methylpyridin-2-amine
CID 169461414

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate?
The IUPAC name of methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate (CID 169462355) is methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate?
The canonical SMILES for methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate is COC(=O)c1cc(N)ccc1C=CCN=[N+]=[N-].
What is the InChIKey of methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate?
The InChIKey is QCIMRIDFOXSEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-17-11(16)10-7-9(12)5-4-8(10)3-2-6-14-15-13/h2-5,7H,6,12H2,1H3.
What are the key properties of methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate?
methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate has a molecular weight of 232.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate is sourced from PubChem (CID 169462355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).