2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile

C14H17N3O2 — CID 84756925

IUPAC2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
SMILESCC1CCN(C(C#N)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O2/c1-11-6-8-16(9-7-11)14(10-15)12-2-4-13(5-3-12)17(18)19/h2-5,11,14H,6-9H2,1H3
InChIKeyNKVZDXBLFQTMHN-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.89
Rot. Bonds3

About 2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile

2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile (PubChem CID 84756925) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
PubChem CID84756925
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
SMILESCC1CCN(C(C#N)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O2/c1-11-6-8-16(9-7-11)14(10-15)12-2-4-13(5-3-12)17(18)19/h2-5,11,14H,6-9H2,1H3
InChIKeyNKVZDXBLFQTMHN-UHFFFAOYSA-N
XLogP2.89
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.89
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

2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756807
2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile
CID 84747445
2-[4-(4-chlorophenyl)sulfinylphenyl]-2-(4-methylpiperidin-1-yl)acetonitrile
CID 134108745
1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 84756724
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
CID 970437
3-methyl-1-[1-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 79880151
(2R)-2-amino-2-(4-nitrophenyl)acetonitrile
CID 130739623
1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine
CID 112630141
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
1-[cyano-(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 84817743

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile (CID 84756925) is 2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile is CC1CCN(C(C#N)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile?
The InChIKey is NKVZDXBLFQTMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11-6-8-16(9-7-11)14(10-15)12-2-4-13(5-3-12)17(18)19/h2-5,11,14H,6-9H2,1H3.
What are the key properties of 2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile?
2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile has a molecular weight of 259.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile is sourced from PubChem (CID 84756925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).