5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile

C13H16N4O2 — CID 115500167

IUPAC5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
SMILESCN1CCC(CNc2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C13H16N4O2/c1-16-5-4-10(9-16)8-15-12-2-3-13(17(18)19)11(6-12)7-14/h2-3,6,10,15H,4-5,8-9H2,1H3
InChIKeyXWSLEXWDDJHTJV-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.83
Rot. Bonds4

About 5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile

5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile (PubChem CID 115500167) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
PubChem CID115500167
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
SMILESCN1CCC(CNc2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C13H16N4O2/c1-16-5-4-10(9-16)8-15-12-2-3-13(17(18)19)11(6-12)7-14/h2-3,6,10,15H,4-5,8-9H2,1H3
InChIKeyXWSLEXWDDJHTJV-UHFFFAOYSA-N
XLogP1.83
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.83
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-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline
CID 63669921
5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
CID 97309137
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
CID 133430516
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 81273459
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile (CID 115500167) is 5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile is CN1CCC(CNc2ccc([N+](=O)[O-])c(C#N)c2)C1.
What is the InChIKey of 5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile?
The InChIKey is XWSLEXWDDJHTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-16-5-4-10(9-16)8-15-12-2-3-13(17(18)19)11(6-12)7-14/h2-3,6,10,15H,4-5,8-9H2,1H3.
What are the key properties of 5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile?
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile has a molecular weight of 260.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).