4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol

C12H17N3O4 — CID 171879758

IUPAC4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CCN=[N+]=[N-])c(OC)c1
InChIInChI=1S/C12H17N3O4/c1-18-8-3-4-9(11(7-8)19-2)12(17)10(16)5-6-14-15-13/h3-4,7,10,12,16-17H,5-6H2,1-2H3
InChIKeyQJTBRMZFMPJVFB-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.80
Rot. Bonds7

About 4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol

4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol (PubChem CID 171879758) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
PubChem CID171879758
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CCN=[N+]=[N-])c(OC)c1
InChIInChI=1S/C12H17N3O4/c1-18-8-3-4-9(11(7-8)19-2)12(17)10(16)5-6-14-15-13/h3-4,7,10,12,16-17H,5-6H2,1-2H3
InChIKeyQJTBRMZFMPJVFB-UHFFFAOYSA-N
XLogP1.80
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-azido-1-(2-hydroxy-5-methoxyphenyl)butane-1,2-diol
CID 171879327
4-(4-azido-1,2-dihydroxybutyl)-3-methoxybenzoic acid
CID 171880069
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
methyl 4-(3-azido-1,2-dihydroxypropyl)-3-methoxybenzoate
CID 170826908
(1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol
CID 102134629
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171879956
4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol
CID 171879785
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
CID 171879761
1-[(1S)-1-azidoethyl]-2,4-dimethoxybenzene
CID 104853648
1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol
CID 171880368
4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol
CID 171880557

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol (CID 171879758) is 4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol is COc1ccc(C(O)C(O)CCN=[N+]=[N-])c(OC)c1.
What is the InChIKey of 4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol?
The InChIKey is QJTBRMZFMPJVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-18-8-3-4-9(11(7-8)19-2)12(17)10(16)5-6-14-15-13/h3-4,7,10,12,16-17H,5-6H2,1-2H3.
What are the key properties of 4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol?
4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol has a molecular weight of 267.29 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol is sourced from PubChem (CID 171879758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).