4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol

C12H17N3O2 — CID 171879020

IUPAC4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
SMILESCc1cccc(C(O)C(O)CCN=[N+]=[N-])c1C
InChIInChI=1S/C12H17N3O2/c1-8-4-3-5-10(9(8)2)12(17)11(16)6-7-14-15-13/h3-5,11-12,16-17H,6-7H2,1-2H3
InChIKeyUVEGSVLQNYSVAM-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.40
Rot. Bonds5

About 4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol

4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol (PubChem CID 171879020) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
PubChem CID171879020
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
SMILESCc1cccc(C(O)C(O)CCN=[N+]=[N-])c1C
InChIInChI=1S/C12H17N3O2/c1-8-4-3-5-10(9(8)2)12(17)11(16)6-7-14-15-13/h3-5,11-12,16-17H,6-7H2,1-2H3
InChIKeyUVEGSVLQNYSVAM-UHFFFAOYSA-N
XLogP2.40
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
4-azido-1-(2-fluoro-3-methyl-4-pyridinyl)butane-1,2-diol
CID 171880561
4-azido-1-(2-azidophenyl)butane-1,2-diol
CID 171879603
4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171879991
3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde
CID 171879408
4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol
CID 171878860
4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171879660
1-(6-amino-4-methyl-3-pyridinyl)-4-azidobutane-1,2-diol
CID 171879144
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171898729
1-(2,3-dimethylphenyl)-2-methylpropan-1-ol
CID 22486887

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol (CID 171879020) is 4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol is Cc1cccc(C(O)C(O)CCN=[N+]=[N-])c1C.
What is the InChIKey of 4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol?
The InChIKey is UVEGSVLQNYSVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-4-3-5-10(9(8)2)12(17)11(16)6-7-14-15-13/h3-5,11-12,16-17H,6-7H2,1-2H3.
What are the key properties of 4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol?
4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol has a molecular weight of 235.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol is sourced from PubChem (CID 171879020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).