methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate

C11H14N4O4 — CID 170826701

IUPACmethyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CN=[N+]=[N-])cc1N
InChIInChI=1S/C11H14N4O4/c1-19-11(18)7-3-2-6(4-8(7)12)10(17)9(16)5-14-15-13/h2-4,9-10,16-17H,5,12H2,1H3
InChIKeyVIZPNTJGCDXHRJ-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.76
Rot. Bonds5

About methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate

methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate (PubChem CID 170826701) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
PubChem CID170826701
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Namemethyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CN=[N+]=[N-])cc1N
InChIInChI=1S/C11H14N4O4/c1-19-11(18)7-3-2-6(4-8(7)12)10(17)9(16)5-14-15-13/h2-4,9-10,16-17H,5,12H2,1H3
InChIKeyVIZPNTJGCDXHRJ-UHFFFAOYSA-N
XLogP0.76
TPSA141.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826697
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
methyl 5-(3-azido-1,2-dihydroxypropyl)-2-methyl-3-nitrobenzoate
CID 170827027
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831
ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826580
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170826281
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
CID 170826908
methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
CID 171880450
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate?
The IUPAC name of methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate (CID 170826701) is methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate.
What is the SMILES notation for methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate?
The canonical SMILES for methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate is COC(=O)c1ccc(C(O)C(O)CN=[N+]=[N-])cc1N.
What is the InChIKey of methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate?
The InChIKey is VIZPNTJGCDXHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-19-11(18)7-3-2-6(4-8(7)12)10(17)9(16)5-14-15-13/h2-4,9-10,16-17H,5,12H2,1H3.
What are the key properties of methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate?
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate has a molecular weight of 266.26 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate is sourced from PubChem (CID 170826701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).