4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile

C13H15N — CID 177368141

IUPAC4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile
SMILESC=C(C)c1cc(C#N)ccc1C(C)C
InChIInChI=1S/C13H15N/c1-9(2)12-6-5-11(8-14)7-13(12)10(3)4/h5-7,9H,3H2,1-2,4H3
InChIKeyNXSLXZHHOHVSOO-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.71
Rot. Bonds2

About 4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile

4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile (PubChem CID 177368141) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile.

Molecular Properties

Compound Name4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile
PubChem CID177368141
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile
SMILESC=C(C)c1cc(C#N)ccc1C(C)C
InChIInChI=1S/C13H15N/c1-9(2)12-6-5-11(8-14)7-13(12)10(3)4/h5-7,9H,3H2,1-2,4H3
InChIKeyNXSLXZHHOHVSOO-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-cyano-2-propan-2-ylbenzenecarbothioic S-acid
CID 141177242
8-prop-1-en-2-ylnaphthalene-2-carbonitrile
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(4-cyano-2-propan-2-ylphenyl)boronic acid
CID 156667086
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776
4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 113498685
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-(3-methyl-4-propan-2-ylphenyl)benzonitrile
CID 156559237
3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile
CID 161010147
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile
CID 143665853
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile?
The IUPAC name of 4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile (CID 177368141) is 4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile.
What is the SMILES notation for 4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile?
The canonical SMILES for 4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile is C=C(C)c1cc(C#N)ccc1C(C)C.
What is the InChIKey of 4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile?
The InChIKey is NXSLXZHHOHVSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-9(2)12-6-5-11(8-14)7-13(12)10(3)4/h5-7,9H,3H2,1-2,4H3.
What are the key properties of 4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile?
4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile has a molecular weight of 185.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile is sourced from PubChem (CID 177368141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).