3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile

C14H20N4O2 — CID 103185935

IUPAC3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1ncc(C)c([N+](=O)[O-])c1C)CC(C)C#N
InChIInChI=1S/C14H20N4O2/c1-5-17(8-10(2)6-15)9-13-12(4)14(18(19)20)11(3)7-16-13/h7,10H,5,8-9H2,1-4H3
InChIKeyGVEKKAJMTZEHBK-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.59
Rot. Bonds6

About 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile

3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile (PubChem CID 103185935) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile
PubChem CID103185935
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1ncc(C)c([N+](=O)[O-])c1C)CC(C)C#N
InChIInChI=1S/C14H20N4O2/c1-5-17(8-10(2)6-15)9-13-12(4)14(18(19)20)11(3)7-16-13/h7,10H,5,8-9H2,1-4H3
InChIKeyGVEKKAJMTZEHBK-UHFFFAOYSA-N
XLogP2.59
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile (CID 103185935) is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile is CCN(Cc1ncc(C)c([N+](=O)[O-])c1C)CC(C)C#N.
What is the InChIKey of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile?
The InChIKey is GVEKKAJMTZEHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-5-17(8-10(2)6-15)9-13-12(4)14(18(19)20)11(3)7-16-13/h7,10H,5,8-9H2,1-4H3.
What are the key properties of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile?
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile has a molecular weight of 276.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 103185935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).