3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine

C12H18N2 — CID 58137566

IUPAC3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine
SMILES[C-]#[N+]C1C=CC(C)=NC1CCC(C)C
InChIInChI=1S/C12H18N2/c1-9(2)5-7-12-11(13-4)8-6-10(3)14-12/h6,8-9,11-12H,5,7H2,1-3H3
InChIKeyRXPQDPDLTOUZRB-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.11
Rot. Bonds3

About 3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine

3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine (PubChem CID 58137566) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine.

Molecular Properties

Compound Name3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine
PubChem CID58137566
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine
SMILES[C-]#[N+]C1C=CC(C)=NC1CCC(C)C
InChIInChI=1S/C12H18N2/c1-9(2)5-7-12-11(13-4)8-6-10(3)14-12/h6,8-9,11-12H,5,7H2,1-3H3
InChIKeyRXPQDPDLTOUZRB-UHFFFAOYSA-N
XLogP3.11
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-Isobutyl-4-methyl-5,6-dihydro-pyridine-2-carbonitrile
CID 577148
(11S)-3,11-dimethyl-16-azabicyclo[10.3.1]hexadeca-1(16),14-diene
CID 68247545
2-propan-2-yl-3a,7a-dihydro-3H-pyrrolo[3,2-b]pyridine
CID 123415626
13-Propan-2-yl-12-azabicyclo[9.4.0]pentadeca-12,14-diene
CID 132185248
N-(6-methylcyclohex-2-en-1-yl)butan-2-imine
CID 142019920
2-(2-Ethylhex-4-enyl)-3-methyl-2,3-dihydropyrazine
CID 167021779
2-methyl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
CID 167216793

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine?
The IUPAC name of 3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine (CID 58137566) is 3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine.
What is the SMILES notation for 3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine?
The canonical SMILES for 3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine is [C-]#[N+]C1C=CC(C)=NC1CCC(C)C.
What is the InChIKey of 3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine?
The InChIKey is RXPQDPDLTOUZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-9(2)5-7-12-11(13-4)8-6-10(3)14-12/h6,8-9,11-12H,5,7H2,1-3H3.
What are the key properties of 3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine?
3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine has a molecular weight of 190.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-6-methyl-2-(3-methylbutyl)-2,3-dihydropyridine is sourced from PubChem (CID 58137566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).