2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile

C15H18N4O2 — CID 104719959

IUPAC2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cccc(N2CCCC2C2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2/c16-10-11-4-1-6-14(15(11)19(20)21)18-9-3-7-13(18)12-5-2-8-17-12/h1,4,6,12-13,17H,2-3,5,7-9H2
InChIKeyZRYYSQLGKQVRGO-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.19
Rot. Bonds3

About 2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile

2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 104719959) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
PubChem CID104719959
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cccc(N2CCCC2C2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2/c16-10-11-4-1-6-14(15(11)19(20)21)18-9-3-7-13(18)12-5-2-8-17-12/h1,4,6,12-13,17H,2-3,5,7-9H2
InChIKeyZRYYSQLGKQVRGO-UHFFFAOYSA-N
XLogP2.19
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.19
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

1-(3-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 104839330
2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 114884751
1-(2-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62274794
5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 114893925
3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 104719974
1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 63254369
2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 81279502
1-(4-bromo-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 63254283
1-(5-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 115471846
3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 104719954
3-chloro-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine-4-carbonitrile
CID 107061252
1-methyl-4-nitro-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)imidazole
CID 62275463

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile (CID 104719959) is 2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile is N#Cc1cccc(N2CCCC2C2CCCN2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is ZRYYSQLGKQVRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c16-10-11-4-1-6-14(15(11)19(20)21)18-9-3-7-13(18)12-5-2-8-17-12/h1,4,6,12-13,17H,2-3,5,7-9H2.
What are the key properties of 2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 286.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 104719959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).