5-(4-methylpentoxy)pyridine-2-carbonitrile

C12H16N2O — CID 115487904

IUPAC5-(4-methylpentoxy)pyridine-2-carbonitrile
SMILESCC(C)CCCOc1ccc(C#N)nc1
InChIInChI=1S/C12H16N2O/c1-10(2)4-3-7-15-12-6-5-11(8-13)14-9-12/h5-6,9-10H,3-4,7H2,1-2H3
InChIKeyZEYZHVDNOZNCRB-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.77
Rot. Bonds5

About 5-(4-methylpentoxy)pyridine-2-carbonitrile

5-(4-methylpentoxy)pyridine-2-carbonitrile (PubChem CID 115487904) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-(4-methylpentoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(4-methylpentoxy)pyridine-2-carbonitrile
PubChem CID115487904
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name5-(4-methylpentoxy)pyridine-2-carbonitrile
SMILESCC(C)CCCOc1ccc(C#N)nc1
InChIInChI=1S/C12H16N2O/c1-10(2)4-3-7-15-12-6-5-11(8-13)14-9-12/h5-6,9-10H,3-4,7H2,1-2H3
InChIKeyZEYZHVDNOZNCRB-UHFFFAOYSA-N
XLogP2.77
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-(4-methylpentoxy)pyridine
CID 83159144
5-(3-phenylpropoxy)pyridine-2-carbonitrile
CID 113320705
5-[5-[(2-cyano-4-pyridinyl)oxy]pentoxy]pyridine-2-carbonitrile
CID 147688494
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
5-(heptan-2-ylamino)pyridine-2-carbonitrile
CID 115487559
1-(4-methylpentoxy)-4-phenoxybenzene
CID 118535405
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688
3-(4-methylpentoxy)pyridazine-4-carbonitrile
CID 80510178
(1R)-1-[5-(3-methylbutoxy)-2-pyridinyl]ethanamine
CID 83127275
5-(butan-2-ylamino)pyridine-2-carbonitrile
CID 79839653
5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile
CID 175156018
3-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289724

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpentoxy)pyridine-2-carbonitrile?
The IUPAC name of 5-(4-methylpentoxy)pyridine-2-carbonitrile (CID 115487904) is 5-(4-methylpentoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(4-methylpentoxy)pyridine-2-carbonitrile?
The canonical SMILES for 5-(4-methylpentoxy)pyridine-2-carbonitrile is CC(C)CCCOc1ccc(C#N)nc1.
What is the InChIKey of 5-(4-methylpentoxy)pyridine-2-carbonitrile?
The InChIKey is ZEYZHVDNOZNCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10(2)4-3-7-15-12-6-5-11(8-13)14-9-12/h5-6,9-10H,3-4,7H2,1-2H3.
What are the key properties of 5-(4-methylpentoxy)pyridine-2-carbonitrile?
5-(4-methylpentoxy)pyridine-2-carbonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 115487904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).