2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile

C14H17N3O2 — CID 84756807

IUPAC2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
SMILESCC1CCCN(C(C#N)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H17N3O2/c1-11-3-2-8-16(10-11)14(9-15)12-4-6-13(7-5-12)17(18)19/h4-7,11,14H,2-3,8,10H2,1H3
InChIKeyOPNFHJWFVUDQSE-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.89
Rot. Bonds3

About 2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile

2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile (PubChem CID 84756807) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
PubChem CID84756807
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
SMILESCC1CCCN(C(C#N)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H17N3O2/c1-11-3-2-8-16(10-11)14(9-15)12-4-6-13(7-5-12)17(18)19/h4-7,11,14H,2-3,8,10H2,1H3
InChIKeyOPNFHJWFVUDQSE-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-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756925
2-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 84756828
2-[4-(diethylamino)phenyl]-2-(3-methylpiperidin-1-yl)acetonitrile
CID 84756826
2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile
CID 84747445
(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine
CID 7376357
N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline
CID 60505986
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 52504590
2-(2-methoxyphenyl)-2-(3-methylpiperidin-1-yl)acetonitrile
CID 84756823
5-[(3-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381811
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile (CID 84756807) is 2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile is CC1CCCN(C(C#N)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile?
The InChIKey is OPNFHJWFVUDQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11-3-2-8-16(10-11)14(9-15)12-4-6-13(7-5-12)17(18)19/h4-7,11,14H,2-3,8,10H2,1H3.
What are the key properties of 2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile?
2-(3-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-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile is sourced from PubChem (CID 84756807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).