ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile

C20H29N3 — CID 163393401

IUPACethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile
SMILESCC.CC(C)c1ccc(C#N)cn1.Cc1ccc(C(C)C)cn1
InChIInChI=1S/C9H10N2.C9H13N.C2H6/c1-7(2)9-4-3-8(5-10)6-11-9;1-7(2)9-5-4-8(3)10-6-9;1-2/h3-4,6-7H,1-2H3;4-7H,1-3H3;1-2H3
InChIKeyXCQRXMKPKMDOPP-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.62
Rot. Bonds2

About ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile

ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile (PubChem CID 163393401) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Nameethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile
PubChem CID163393401
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Nameethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile
SMILESCC.CC(C)c1ccc(C#N)cn1.Cc1ccc(C(C)C)cn1
InChIInChI=1S/C9H10N2.C9H13N.C2H6/c1-7(2)9-4-3-8(5-10)6-11-9;1-7(2)9-5-4-8(3)10-6-9;1-2/h3-4,6-7H,1-2H3;4-7H,1-3H3;1-2H3
InChIKeyXCQRXMKPKMDOPP-UHFFFAOYSA-N
XLogP5.62
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile (CID 163393401) is ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile is CC.CC(C)c1ccc(C#N)cn1.Cc1ccc(C(C)C)cn1.
What is the InChIKey of ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is XCQRXMKPKMDOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2.C9H13N.C2H6/c1-7(2)9-4-3-8(5-10)6-11-9;1-7(2)9-5-4-8(3)10-6-9;1-2/h3-4,6-7H,1-2H3;4-7H,1-3H3;1-2H3.
What are the key properties of ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile?
ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 311.47 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-propan-2-ylpyridine;6-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 163393401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).