4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile

C15H19N3O2 — CID 103994058

IUPAC4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
SMILESCc1c(CN2CCC(C)(C#N)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O2/c1-12-13(4-3-5-14(12)18(19)20)10-17-8-6-15(2,11-16)7-9-17/h3-5H,6-10H2,1-2H3
InChIKeyBYQRJEJBQAJKAD-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.03
Rot. Bonds3

About 4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile

4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 103994058) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
PubChem CID103994058
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
SMILESCc1c(CN2CCC(C)(C#N)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O2/c1-12-13(4-3-5-14(12)18(19)20)10-17-8-6-15(2,11-16)7-9-17/h3-5H,6-10H2,1-2H3
InChIKeyBYQRJEJBQAJKAD-UHFFFAOYSA-N
XLogP3.03
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 104926863
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile
CID 78946105
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 107160855
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one
CID 47277834
4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
CID 60506340
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine
CID 112839729
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65392960

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile (CID 103994058) is 4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile is Cc1c(CN2CCC(C)(C#N)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is BYQRJEJBQAJKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12-13(4-3-5-14(12)18(19)20)10-17-8-6-15(2,11-16)7-9-17/h3-5H,6-10H2,1-2H3.
What are the key properties of 4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile?
4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 103994058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).