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

C11H12N4O5 — CID 171880176

IUPAC4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O5/c12-14-13-4-3-10(17)11(18)8-2-1-7(6-16)5-9(8)15(19)20/h1-2,5-6,10-11,17-18H,3-4H2
InChIKeyZYOQQFWEPGSNLZ-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.50
Rot. Bonds7

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

4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde (PubChem CID 171880176) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is 4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
PubChem CID171880176
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC Name4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O5/c12-14-13-4-3-10(17)11(18)8-2-1-7(6-16)5-9(8)15(19)20/h1-2,5-6,10-11,17-18H,3-4H2
InChIKeyZYOQQFWEPGSNLZ-UHFFFAOYSA-N
XLogP1.50
TPSA149.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol
CID 171880422
3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde
CID 171879408
4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde
CID 171880337
4-azido-1-(5-chloro-2-nitrophenyl)butane-1,2-diol
CID 171879907
2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde
CID 171879326
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912
3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile
CID 171880630
3-(4-formyl-2-nitrophenyl)-2,3-dihydroxypropanamide
CID 171868874
4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
CID 170485947
1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol
CID 171880368
4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
CID 171880103
2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
CID 171879348

Frequently Asked Questions

What is the IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde?
The IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde (CID 171880176) is 4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde is [N-]=[N+]=NCCC(O)C(O)c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde?
The InChIKey is ZYOQQFWEPGSNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5/c12-14-13-4-3-10(17)11(18)8-2-1-7(6-16)5-9(8)15(19)20/h1-2,5-6,10-11,17-18H,3-4H2.
What are the key properties of 4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde?
4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde has a molecular weight of 280.24 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde is sourced from PubChem (CID 171880176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).