2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile

C13H13N3O2 — CID 115766601

IUPAC2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile
SMILESCC1=CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C13H13N3O2/c1-10-4-6-15(7-5-10)13-3-2-12(16(17)18)8-11(13)9-14/h2-4,8H,5-7H2,1H3
InChIKeyZNHRLCKXHOZGPA-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.62
Rot. Bonds2

About 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile

2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile (PubChem CID 115766601) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile
PubChem CID115766601
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile
SMILESCC1=CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C13H13N3O2/c1-10-4-6-15(7-5-10)13-3-2-12(16(17)18)8-11(13)9-14/h2-4,8H,5-7H2,1H3
InChIKeyZNHRLCKXHOZGPA-UHFFFAOYSA-N
XLogP2.62
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile
CID 115766622
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile
CID 115501219
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
(1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol
CID 104921387
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
CID 51081398

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile (CID 115766601) is 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile is CC1=CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile?
The InChIKey is ZNHRLCKXHOZGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-10-4-6-15(7-5-10)13-3-2-12(16(17)18)8-11(13)9-14/h2-4,8H,5-7H2,1H3.
What are the key properties of 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile?
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile has a molecular weight of 243.27 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 115766601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).