ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile

C15H23N3 — CID 143554024

IUPACethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile
SMILESCC.CC.CN1C=CN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C11H11N3.2C2H6/c1-13-6-7-14(9-13)11-4-2-10(8-12)3-5-11;2*1-2/h2-7H,9H2,1H3;2*1-2H3
InChIKeyRBBHJPUNFIVUDV-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.79
Rot. Bonds1

About ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile

ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile (PubChem CID 143554024) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile.

Molecular Properties

Compound Nameethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile
PubChem CID143554024
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Nameethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile
SMILESCC.CC.CN1C=CN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C11H11N3.2C2H6/c1-13-6-7-14(9-13)11-4-2-10(8-12)3-5-11;2*1-2/h2-7H,9H2,1H3;2*1-2H3
InChIKeyRBBHJPUNFIVUDV-UHFFFAOYSA-N
XLogP3.79
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile?
The IUPAC name of ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile (CID 143554024) is ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile.
What is the SMILES notation for ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile?
The canonical SMILES for ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile is CC.CC.CN1C=CN(c2ccc(C#N)cc2)C1.
What is the InChIKey of ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile?
The InChIKey is RBBHJPUNFIVUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3.2C2H6/c1-13-6-7-14(9-13)11-4-2-10(8-12)3-5-11;2*1-2/h2-7H,9H2,1H3;2*1-2H3.
What are the key properties of ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile?
ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile has a molecular weight of 245.37 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile is sourced from PubChem (CID 143554024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).