3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile

C16H14N4O2 — CID 125136128

IUPAC3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H]2c2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O2/c17-11-12-3-4-15(16(10-12)20(21)22)19-9-1-2-14(19)13-5-7-18-8-6-13/h3-8,10,14H,1-2,9H2/t14-/m0/s1
InChIKeyRXCXYKRFPWVTMN-AWEZNQCLSA-N
MW294.31 g/mol
LogP3.20
Rot. Bonds3

About 3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile

3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile (PubChem CID 125136128) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
PubChem CID125136128
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H]2c2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O2/c17-11-12-3-4-15(16(10-12)20(21)22)19-9-1-2-14(19)13-5-7-18-8-6-13/h3-8,10,14H,1-2,9H2/t14-/m0/s1
InChIKeyRXCXYKRFPWVTMN-AWEZNQCLSA-N
XLogP3.20
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
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

3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile
CID 18100802
4-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 125136131
3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile
CID 43578240
4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 51874624
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 133361920
3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 60699203
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile
CID 133333698
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate
CID 133397149
3-[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 51304124
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile (CID 125136128) is 3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC[C@H]2c2ccncc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile?
The InChIKey is RXCXYKRFPWVTMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14N4O2/c17-11-12-3-4-15(16(10-12)20(21)22)19-9-1-2-14(19)13-5-7-18-8-6-13/h3-8,10,14H,1-2,9H2/t14-/m0/s1.
What are the key properties of 3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile?
3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile has a molecular weight of 294.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 125136128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).