ethane;2-methyl-5-propan-2-ylbenzonitrile

C15H25N — CID 177048895

IUPACethane;2-methyl-5-propan-2-ylbenzonitrile
SMILESCC.CC.Cc1ccc(C(C)C)cc1C#N
InChIInChI=1S/C11H13N.2C2H6/c1-8(2)10-5-4-9(3)11(6-10)7-12;2*1-2/h4-6,8H,1-3H3;2*1-2H3
InChIKeyOILGXIVASCBQTN-UHFFFAOYSA-N
MW219.37 g/mol
LogP5.04
Rot. Bonds1

About ethane;2-methyl-5-propan-2-ylbenzonitrile

ethane;2-methyl-5-propan-2-ylbenzonitrile (PubChem CID 177048895) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is ethane;2-methyl-5-propan-2-ylbenzonitrile.

Molecular Properties

Compound Nameethane;2-methyl-5-propan-2-ylbenzonitrile
PubChem CID177048895
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Nameethane;2-methyl-5-propan-2-ylbenzonitrile
SMILESCC.CC.Cc1ccc(C(C)C)cc1C#N
InChIInChI=1S/C11H13N.2C2H6/c1-8(2)10-5-4-9(3)11(6-10)7-12;2*1-2/h4-6,8H,1-3H3;2*1-2H3
InChIKeyOILGXIVASCBQTN-UHFFFAOYSA-N
XLogP5.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500219.37
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 130536559
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2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile
CID 15315859
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
N'-(2-cyano-4-propan-2-ylphenyl)-N,N-dimethylmethanimidamide
CID 171803846
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 63458751
methyl-(2-methyl-5-propan-2-ylphenyl)cyanamide
CID 117043228
5-(3,4-dimethylphenyl)-2-methylbenzonitrile
CID 138665963

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-propan-2-ylbenzonitrile?
The IUPAC name of ethane;2-methyl-5-propan-2-ylbenzonitrile (CID 177048895) is ethane;2-methyl-5-propan-2-ylbenzonitrile.
What is the SMILES notation for ethane;2-methyl-5-propan-2-ylbenzonitrile?
The canonical SMILES for ethane;2-methyl-5-propan-2-ylbenzonitrile is CC.CC.Cc1ccc(C(C)C)cc1C#N.
What is the InChIKey of ethane;2-methyl-5-propan-2-ylbenzonitrile?
The InChIKey is OILGXIVASCBQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.2C2H6/c1-8(2)10-5-4-9(3)11(6-10)7-12;2*1-2/h4-6,8H,1-3H3;2*1-2H3.
What are the key properties of ethane;2-methyl-5-propan-2-ylbenzonitrile?
ethane;2-methyl-5-propan-2-ylbenzonitrile has a molecular weight of 219.37 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-propan-2-ylbenzonitrile is sourced from PubChem (CID 177048895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).