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

C14H18N4O2 — CID 115500165

IUPAC5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
SMILESCCN1CCC(CNc2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C14H18N4O2/c1-2-17-6-5-11(10-17)9-16-13-3-4-14(18(19)20)12(7-13)8-15/h3-4,7,11,16H,2,5-6,9-10H2,1H3
InChIKeyIGXQAKTVUWESAS-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.22
Rot. Bonds5

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

5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile (PubChem CID 115500165) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
PubChem CID115500165
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
SMILESCCN1CCC(CNc2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C14H18N4O2/c1-2-17-6-5-11(10-17)9-16-13-3-4-14(18(19)20)12(7-13)8-15/h3-4,7,11,16H,2,5-6,9-10H2,1H3
InChIKeyIGXQAKTVUWESAS-UHFFFAOYSA-N
XLogP2.22
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.22
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-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile
CID 81273896
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
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
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
CID 83103928
1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone
CID 100759288
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methyl-3-nitropyridin-2-amine
CID 81139026
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 115500253
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile (CID 115500165) is 5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile is CCN1CCC(CNc2ccc([N+](=O)[O-])c(C#N)c2)C1.
What is the InChIKey of 5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile?
The InChIKey is IGXQAKTVUWESAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-17-6-5-11(10-17)9-16-13-3-4-14(18(19)20)12(7-13)8-15/h3-4,7,11,16H,2,5-6,9-10H2,1H3.
What are the key properties of 5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile?
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).