2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde

C11H13N3O4 — CID 171879326

IUPAC2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(O)cc1C=O
InChIInChI=1S/C11H13N3O4/c12-14-13-4-3-10(17)11(18)9-2-1-8(16)5-7(9)6-15/h1-2,5-6,10-11,16-18H,3-4H2
InChIKeyKMBCMGOVUIRLML-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.30
Rot. Bonds6

About 2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde

2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde (PubChem CID 171879326) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde
PubChem CID171879326
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(O)cc1C=O
InChIInChI=1S/C11H13N3O4/c12-14-13-4-3-10(17)11(18)9-2-1-8(16)5-7(9)6-15/h1-2,5-6,10-11,16-18H,3-4H2
InChIKeyKMBCMGOVUIRLML-UHFFFAOYSA-N
XLogP1.30
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
CID 171879348
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
4-(4-azido-1,2-dihydroxybutyl)-2-chlorobenzaldehyde
CID 171879380
3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde
CID 171879408
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
CID 171879761
4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde
CID 171880337
4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
CID 171880176
4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol
CID 171880557
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065
2-(2-amino-1-hydroxyethyl)-5-hydroxybenzaldehyde
CID 82408568
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
4-azido-1-(5-hydroxy-2-pyridinyl)butane-1,2-diol
CID 171878971

Frequently Asked Questions

What is the IUPAC name of 2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde?
The IUPAC name of 2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde (CID 171879326) is 2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde.
What is the SMILES notation for 2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde?
The canonical SMILES for 2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde is [N-]=[N+]=NCCC(O)C(O)c1ccc(O)cc1C=O.
What is the InChIKey of 2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde?
The InChIKey is KMBCMGOVUIRLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-14-13-4-3-10(17)11(18)9-2-1-8(16)5-7(9)6-15/h1-2,5-6,10-11,16-18H,3-4H2.
What are the key properties of 2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde?
2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde has a molecular weight of 251.24 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde is sourced from PubChem (CID 171879326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).