2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde

C11H12ClN3O3 — CID 171879348

IUPAC2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
SMILES[N-]=[N+]=NCCC(O)C(O)c1cc(Cl)ccc1C=O
InChIInChI=1S/C11H12ClN3O3/c12-8-2-1-7(6-16)9(5-8)11(18)10(17)3-4-14-15-13/h1-2,5-6,10-11,17-18H,3-4H2
InChIKeyNGRLHVLAXXKIGI-UHFFFAOYSA-N
MW269.69 g/mol
LogP2.25
Rot. Bonds6

About 2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde

2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde (PubChem CID 171879348) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is 2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde.

Molecular Properties

Compound Name2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
PubChem CID171879348
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
SMILES[N-]=[N+]=NCCC(O)C(O)c1cc(Cl)ccc1C=O
InChIInChI=1S/C11H12ClN3O3/c12-8-2-1-7(6-16)9(5-8)11(18)10(17)3-4-14-15-13/h1-2,5-6,10-11,17-18H,3-4H2
InChIKeyNGRLHVLAXXKIGI-UHFFFAOYSA-N
XLogP2.25
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 52.25
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

2-(3-azido-1,2-dihydroxypropyl)-4-chlorobenzaldehyde
CID 170825905
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065
4-(4-azido-1,2-dihydroxybutyl)-2-chlorobenzaldehyde
CID 171879380
2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde
CID 171879326
4-azido-1-(5-chloro-2-nitrophenyl)butane-1,2-diol
CID 171879907
4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879350
3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde
CID 171879408
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
CID 171879761
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde
CID 171880337
4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol
CID 171878862
4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
CID 171880176

Frequently Asked Questions

What is the IUPAC name of 2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde?
The IUPAC name of 2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde (CID 171879348) is 2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde.
What is the SMILES notation for 2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde?
The canonical SMILES for 2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde is [N-]=[N+]=NCCC(O)C(O)c1cc(Cl)ccc1C=O.
What is the InChIKey of 2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde?
The InChIKey is NGRLHVLAXXKIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c12-8-2-1-7(6-16)9(5-8)11(18)10(17)3-4-14-15-13/h1-2,5-6,10-11,17-18H,3-4H2.
What are the key properties of 2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde?
2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde has a molecular weight of 269.69 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde is sourced from PubChem (CID 171879348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).