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

C11H12N4O2 — CID 113324219

IUPAC5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
SMILESCN(c1ccc([N+](=O)[O-])c(C#N)c1)C1CNC1
InChIInChI=1S/C11H12N4O2/c1-14(10-6-13-7-10)9-2-3-11(15(16)17)8(4-9)5-12/h2-4,10,13H,6-7H2,1H3
InChIKeyURTQGUAULAGORS-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.87
Rot. Bonds3

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

5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile (PubChem CID 113324219) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
PubChem CID113324219
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
SMILESCN(c1ccc([N+](=O)[O-])c(C#N)c1)C1CNC1
InChIInChI=1S/C11H12N4O2/c1-14(10-6-13-7-10)9-2-3-11(15(16)17)8(4-9)5-12/h2-4,10,13H,6-7H2,1H3
InChIKeyURTQGUAULAGORS-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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Related Compounds

5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
CID 66183972
5-(4-fluoro-N-methylanilino)-2-nitrobenzonitrile
CID 115501128
5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile
CID 115500862
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
CID 106618500
3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile
CID 113444462
5-(N,3-dimethylanilino)-2-nitrobenzonitrile
CID 115501146
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
CID 115501156
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893

Frequently Asked Questions

What is the IUPAC name of 5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile (CID 113324219) is 5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile is CN(c1ccc([N+](=O)[O-])c(C#N)c1)C1CNC1.
What is the InChIKey of 5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile?
The InChIKey is URTQGUAULAGORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-14(10-6-13-7-10)9-2-3-11(15(16)17)8(4-9)5-12/h2-4,10,13H,6-7H2,1H3.
What are the key properties of 5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile?
5-[azetidin-3-yl(methyl)amino]-2-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 5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 113324219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).