5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile

C13H15N3O3 — CID 115500624

IUPAC5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile
SMILESCCCC1(O)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C13H15N3O3/c1-2-5-13(17)8-15(9-13)11-3-4-12(16(18)19)10(6-11)7-14/h3-4,6,17H,2,5,8-9H2,1H3
InChIKeyFLPVOSIVLYOZFU-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.82
Rot. Bonds4

About 5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile

5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile (PubChem CID 115500624) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile
PubChem CID115500624
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile
SMILESCCCC1(O)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C13H15N3O3/c1-2-5-13(17)8-15(9-13)11-3-4-12(16(18)19)10(6-11)7-14/h3-4,6,17H,2,5,8-9H2,1H3
InChIKeyFLPVOSIVLYOZFU-UHFFFAOYSA-N
XLogP1.82
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658032
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497750
5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75523733
5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115501168
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile
CID 114895153
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile (CID 115500624) is 5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile is CCCC1(O)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C1.
What is the InChIKey of 5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile?
The InChIKey is FLPVOSIVLYOZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-5-13(17)8-15(9-13)11-3-4-12(16(18)19)10(6-11)7-14/h3-4,6,17H,2,5,8-9H2,1H3.
What are the key properties of 5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile?
5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 115500624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).