2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid

C11H14N4O4 — CID 171879916

IUPAC2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C11H14N4O4/c12-8-2-1-6(5-7(8)11(18)19)10(17)9(16)3-4-14-15-13/h1-2,5,9-10,16-17H,3-4,12H2,(H,18,19)
InChIKeyBKNRCROWWWUUKN-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.06
Rot. Bonds6

About 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid

2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid (PubChem CID 171879916) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
PubChem CID171879916
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C11H14N4O4/c12-8-2-1-6(5-7(8)11(18)19)10(17)9(16)3-4-14-15-13/h1-2,5,9-10,16-17H,3-4,12H2,(H,18,19)
InChIKeyBKNRCROWWWUUKN-UHFFFAOYSA-N
XLogP1.06
TPSA152.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.06
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

1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid
CID 171880277
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170826281
2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171880139
1-(2-amino-4-pyridinyl)-4-azidobutane-1,2-diol
CID 171878924
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid?
The IUPAC name of 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid (CID 171879916) is 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid.
What is the SMILES notation for 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid?
The canonical SMILES for 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid is [N-]=[N+]=NCCC(O)C(O)c1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid?
The InChIKey is BKNRCROWWWUUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c12-8-2-1-6(5-7(8)11(18)19)10(17)9(16)3-4-14-15-13/h1-2,5,9-10,16-17H,3-4,12H2,(H,18,19).
What are the key properties of 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid?
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid has a molecular weight of 266.26 g/mol, XLogP of 1.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid is sourced from PubChem (CID 171879916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).