4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile

C17H16N4O3 — CID 170827065

IUPAC4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C(O)C(O)CN=[N+]=[N-])cc1OCc1ccccc1
InChIInChI=1S/C17H16N4O3/c18-9-14-7-6-13(17(23)15(22)10-20-21-19)8-16(14)24-11-12-4-2-1-3-5-12/h1-8,15,17,22-23H,10-11H2
InChIKeyUVJFAGMVMLSFAI-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.84
Rot. Bonds7

About 4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile

4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile (PubChem CID 170827065) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile
PubChem CID170827065
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C(O)C(O)CN=[N+]=[N-])cc1OCc1ccccc1
InChIInChI=1S/C17H16N4O3/c18-9-14-7-6-13(17(23)15(22)10-20-21-19)8-16(14)24-11-12-4-2-1-3-5-12/h1-8,15,17,22-23H,10-11H2
InChIKeyUVJFAGMVMLSFAI-UHFFFAOYSA-N
XLogP2.84
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-azido-2-phenylmethoxybenzonitrile
CID 150250113
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171879956
(1R)-2-azido-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 86605117
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
5-(3-azido-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 170825675
3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol
CID 171863217
1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol
CID 59824366
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
4-(aminomethyl)-2-phenylmethoxybenzonitrile
CID 22476142
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281
benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888916

Frequently Asked Questions

What is the IUPAC name of 4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile (CID 170827065) is 4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile is N#Cc1ccc(C(O)C(O)CN=[N+]=[N-])cc1OCc1ccccc1.
What is the InChIKey of 4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile?
The InChIKey is UVJFAGMVMLSFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c18-9-14-7-6-13(17(23)15(22)10-20-21-19)8-16(14)24-11-12-4-2-1-3-5-12/h1-8,15,17,22-23H,10-11H2.
What are the key properties of 4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile?
4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile has a molecular weight of 324.34 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 170827065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).