3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde

C12H15N3O3 — CID 171879408

IUPAC3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1C(O)C(O)CCN=[N+]=[N-]
InChIInChI=1S/C12H15N3O3/c1-8-2-3-9(7-16)6-10(8)12(18)11(17)4-5-14-15-13/h2-3,6-7,11-12,17-18H,4-5H2,1H3
InChIKeyFRBCZNZBFMHSLG-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.90
Rot. Bonds6

About 3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde

3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde (PubChem CID 171879408) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde
PubChem CID171879408
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1C(O)C(O)CCN=[N+]=[N-]
InChIInChI=1S/C12H15N3O3/c1-8-2-3-9(7-16)6-10(8)12(18)11(17)4-5-14-15-13/h2-3,6-7,11-12,17-18H,4-5H2,1H3
InChIKeyFRBCZNZBFMHSLG-UHFFFAOYSA-N
XLogP1.90
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde
CID 171880337
4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
CID 171880176
3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde
CID 171861977
2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde
CID 171879326
2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
CID 171879348
4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
CID 171879020
tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884784
1-(6-amino-4-methyl-3-pyridinyl)-4-azidobutane-1,2-diol
CID 171879144
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
4-azido-1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2-diol
CID 171879183
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
CID 171879761
4-(4-azido-1,2-dihydroxybutyl)-2-chlorobenzaldehyde
CID 171879380

Frequently Asked Questions

What is the IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde?
The IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde (CID 171879408) is 3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde.
What is the SMILES notation for 3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde?
The canonical SMILES for 3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde is Cc1ccc(C=O)cc1C(O)C(O)CCN=[N+]=[N-].
What is the InChIKey of 3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde?
The InChIKey is FRBCZNZBFMHSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8-2-3-9(7-16)6-10(8)12(18)11(17)4-5-14-15-13/h2-3,6-7,11-12,17-18H,4-5H2,1H3.
What are the key properties of 3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde?
3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde has a molecular weight of 249.27 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde is sourced from PubChem (CID 171879408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).