2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile

C11H12N4O2 — CID 66183972

IUPAC2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
SMILESCN(c1ccc([N+](=O)[O-])cc1C#N)C1CNC1
InChIInChI=1S/C11H12N4O2/c1-14(10-6-13-7-10)11-3-2-9(15(16)17)4-8(11)5-12/h2-4,10,13H,6-7H2,1H3
InChIKeyVZOTXZLLTTXDID-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.87
Rot. Bonds3

About 2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile

2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile (PubChem CID 66183972) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
PubChem CID66183972
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
SMILESCN(c1ccc([N+](=O)[O-])cc1C#N)C1CNC1
InChIInChI=1S/C11H12N4O2/c1-14(10-6-13-7-10)11-3-2-9(15(16)17)4-8(11)5-12/h2-4,10,13H,6-7H2,1H3
InChIKeyVZOTXZLLTTXDID-UHFFFAOYSA-N
XLogP0.87
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of 2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile (CID 66183972) is 2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile is CN(c1ccc([N+](=O)[O-])cc1C#N)C1CNC1.
What is the InChIKey of 2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile?
The InChIKey is VZOTXZLLTTXDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-14(10-6-13-7-10)11-3-2-9(15(16)17)4-8(11)5-12/h2-4,10,13H,6-7H2,1H3.
What are the key properties of 2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile?
2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile has a molecular weight of 232.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 66183972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).