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

C11H14N4O4 — CID 170826697

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

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

methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate (PubChem CID 170826697) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
PubChem CID170826697
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Namemethyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
SMILESCOC(=O)c1ccc(N)c(C(O)C(O)CN=[N+]=[N-])c1
InChIInChI=1S/C11H14N4O4/c1-19-11(18)6-2-3-8(12)7(4-6)10(17)9(16)5-14-15-13/h2-4,9-10,16-17H,5,12H2,1H3
InChIKeyCRVMTEZWJFVIAJ-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'}

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Related Compounds

methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
CID 170826908
methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701
1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol
CID 170826678
1-(2-amino-5-chlorophenyl)-3-azidopropane-1,2-diol
CID 170825722
1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone
CID 170826582
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
CID 170827028
methyl 4-amino-3-[amino(iodo)methyl]benzoate
CID 118348674
ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826580
ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
CID 171862954
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate?
The IUPAC name of methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate (CID 170826697) is methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate?
The canonical SMILES for methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate is COC(=O)c1ccc(N)c(C(O)C(O)CN=[N+]=[N-])c1.
What is the InChIKey of methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate?
The InChIKey is CRVMTEZWJFVIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-19-11(18)6-2-3-8(12)7(4-6)10(17)9(16)5-14-15-13/h2-4,9-10,16-17H,5,12H2,1H3.
What are the key properties of methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate?
methyl 4-amino-3-(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 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate is sourced from PubChem (CID 170826697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).