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

C16H14N4O2 — CID 18100802

IUPAC3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC2c2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O2/c17-10-12-5-6-15(16(9-12)20(21)22)19-8-2-4-14(19)13-3-1-7-18-11-13/h1,3,5-7,9,11,14H,2,4,8H2
InChIKeyCPBQIJVFWZMYLX-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.20
Rot. Bonds3

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

3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 18100802) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile
PubChem CID18100802
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC2c2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O2/c17-10-12-5-6-15(16(9-12)20(21)22)19-8-2-4-14(19)13-3-1-7-18-11-13/h1,3,5-7,9,11,14H,2,4,8H2
InChIKeyCPBQIJVFWZMYLX-UHFFFAOYSA-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-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 125136128
3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 60699203
4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 51874624
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 133361920
4-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 125136131
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile
CID 43578240
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 25415500
3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile
CID 133333698
3-amino-6-(2-pyridin-3-ylpyrrolidin-1-yl)pyridine-2-carbonitrile
CID 103467635
4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133280914

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile (CID 18100802) is 3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile is N#Cc1ccc(N2CCCC2c2cccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is CPBQIJVFWZMYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c17-10-12-5-6-15(16(9-12)20(21)22)19-8-2-4-14(19)13-3-1-7-18-11-13/h1,3,5-7,9,11,14H,2,4,8H2.
What are the key properties of 3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile?
3-nitro-4-(2-pyridin-3-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-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 18100802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).