5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile

C13H15N3O2 — CID 113324277

IUPAC5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
SMILESCC1(C)CCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C13H15N3O2/c1-13(2)5-6-15(9-13)11-3-4-12(16(17)18)10(7-11)8-14/h3-4,7H,5-6,9H2,1-2H3
InChIKeyVKLYYFQHJKAYSO-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.70
Rot. Bonds2

About 5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile

5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile (PubChem CID 113324277) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
PubChem CID113324277
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
SMILESCC1(C)CCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C13H15N3O2/c1-13(2)5-6-15(9-13)11-3-4-12(16(17)18)10(7-11)8-14/h3-4,7H,5-6,9H2,1-2H3
InChIKeyVKLYYFQHJKAYSO-UHFFFAOYSA-N
XLogP2.70
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343
5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75523733
2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 107276523
1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318429
2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658032
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile
CID 115500624
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 114057879

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile (CID 113324277) is 5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile is CC1(C)CCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1.
What is the InChIKey of 5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile?
The InChIKey is VKLYYFQHJKAYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-13(2)5-6-15(9-13)11-3-4-12(16(17)18)10(7-11)8-14/h3-4,7H,5-6,9H2,1-2H3.
What are the key properties of 5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile?
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile has a molecular weight of 245.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 113324277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).