4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile

C16H16N4O2 — CID 133384023

IUPAC4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H16N4O2/c1-2-9-19(12-14-5-3-13(10-17)4-6-14)16-8-7-15(11-18-16)20(21)22/h3-8,11H,2,9,12H2,1H3
InChIKeyOQNLWYOTXZKCAJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.28
Rot. Bonds6

About 4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile

4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile (PubChem CID 133384023) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile
PubChem CID133384023
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H16N4O2/c1-2-9-19(12-14-5-3-13(10-17)4-6-14)16-8-7-15(11-18-16)20(21)22/h3-8,11H,2,9,12H2,1H3
InChIKeyOQNLWYOTXZKCAJ-UHFFFAOYSA-N
XLogP3.28
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.28
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

N-(3,3-dimethylbutyl)-5-nitro-N-propylpyridin-2-amine
CID 20870569
N'-benzyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511766
5-nitro-N-[(4-phenylphenyl)methyl]-N-prop-2-enylpyridin-2-amine
CID 67719635
4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile
CID 133384001
3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine
CID 30639165
3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82309877
N-[(4-cyanophenyl)methyl]-1-methyl-N-propylcyclopropane-1-sulfonamide
CID 136546172
4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile
CID 133329095
3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82309964
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
4-[[propyl(pyridin-4-ylmethyl)amino]methyl]benzonitrile
CID 56721825

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile (CID 133384023) is 4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile is CCCN(Cc1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile?
The InChIKey is OQNLWYOTXZKCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-2-9-19(12-14-5-3-13(10-17)4-6-14)16-8-7-15(11-18-16)20(21)22/h3-8,11H,2,9,12H2,1H3.
What are the key properties of 4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile?
4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile has a molecular weight of 296.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile is sourced from PubChem (CID 133384023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).