2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid

C11H14N4O4 — CID 170826695

IUPAC2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(N)c(C(O)C(O)CN=[N+]=[N-])c1
InChIInChI=1S/C11H14N4O4/c1-5-2-6(9(12)7(3-5)11(18)19)10(17)8(16)4-14-15-13/h2-3,8,10,16-17H,4,12H2,1H3,(H,18,19)
InChIKeyGXFUUSSMGUBNAD-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.98
Rot. Bonds5

About 2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid

2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid (PubChem CID 170826695) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid
PubChem CID170826695
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(N)c(C(O)C(O)CN=[N+]=[N-])c1
InChIInChI=1S/C11H14N4O4/c1-5-2-6(9(12)7(3-5)11(18)19)10(17)8(16)4-14-15-13/h2-3,8,10,16-17H,4,12H2,1H3,(H,18,19)
InChIKeyGXFUUSSMGUBNAD-UHFFFAOYSA-N
XLogP0.98
TPSA152.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171880139
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171881931
2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 171901640
2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 170826303
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
1-(5-amino-2-methyl-3-pyridinyl)-3-azidopropane-1,2-diol
CID 170825677
1-(4-amino-2-fluoro-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170826043
5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170826281
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701
methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826697
1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol
CID 170826678
1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone
CID 170826582

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid?
The IUPAC name of 2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid (CID 170826695) is 2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid?
The canonical SMILES for 2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid is Cc1cc(C(=O)O)c(N)c(C(O)C(O)CN=[N+]=[N-])c1.
What is the InChIKey of 2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid?
The InChIKey is GXFUUSSMGUBNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-5-2-6(9(12)7(3-5)11(18)19)10(17)8(16)4-14-15-13/h2-3,8,10,16-17H,4,12H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid?
2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid has a molecular weight of 266.26 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid is sourced from PubChem (CID 170826695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).