2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid

C11H12ClN3O4 — CID 171879727

IUPAC2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid
SMILES[N-]=[N+]=NCCC(O)C(O)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C11H12ClN3O4/c12-7-3-1-2-6(11(18)19)9(7)10(17)8(16)4-5-14-15-13/h1-3,8,10,16-17H,4-5H2,(H,18,19)
InChIKeyTXHNOGBMJDIISA-UHFFFAOYSA-N
MW285.69 g/mol
LogP2.13
Rot. Bonds6

About 2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid

2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid (PubChem CID 171879727) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is 2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid.

Molecular Properties

Compound Name2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid
PubChem CID171879727
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid
SMILES[N-]=[N+]=NCCC(O)C(O)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C11H12ClN3O4/c12-7-3-1-2-6(11(18)19)9(7)10(17)8(16)4-5-14-15-13/h1-3,8,10,16-17H,4-5H2,(H,18,19)
InChIKeyTXHNOGBMJDIISA-UHFFFAOYSA-N
XLogP2.13
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
CID 171879542
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
4-azido-1-(6-chloropyridazin-3-yl)butane-1,2-diol
CID 171880517
1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol
CID 171880559
3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid
CID 171886895
2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171880139
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
4-azido-1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2-diol
CID 171879183
3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 130632959

Frequently Asked Questions

What is the IUPAC name of 2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid?
The IUPAC name of 2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid (CID 171879727) is 2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid.
What is the SMILES notation for 2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid?
The canonical SMILES for 2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid is [N-]=[N+]=NCCC(O)C(O)c1c(Cl)cccc1C(=O)O.
What is the InChIKey of 2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid?
The InChIKey is TXHNOGBMJDIISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c12-7-3-1-2-6(11(18)19)9(7)10(17)8(16)4-5-14-15-13/h1-3,8,10,16-17H,4-5H2,(H,18,19).
What are the key properties of 2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid?
2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid has a molecular weight of 285.69 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid is sourced from PubChem (CID 171879727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).