5-but-1-en-2-yl-2,4-dimethylbenzonitrile

C13H15N — CID 134513277

IUPAC5-but-1-en-2-yl-2,4-dimethylbenzonitrile
SMILESC=C(CC)c1cc(C#N)c(C)cc1C
InChIInChI=1S/C13H15N/c1-5-9(2)13-7-12(8-14)10(3)6-11(13)4/h6-7H,2,5H2,1,3-4H3
InChIKeyOFAMOFHXPUJALL-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.60
Rot. Bonds2

About 5-but-1-en-2-yl-2,4-dimethylbenzonitrile

5-but-1-en-2-yl-2,4-dimethylbenzonitrile (PubChem CID 134513277) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 5-but-1-en-2-yl-2,4-dimethylbenzonitrile.

Molecular Properties

Compound Name5-but-1-en-2-yl-2,4-dimethylbenzonitrile
PubChem CID134513277
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name5-but-1-en-2-yl-2,4-dimethylbenzonitrile
SMILESC=C(CC)c1cc(C#N)c(C)cc1C
InChIInChI=1S/C13H15N/c1-5-9(2)13-7-12(8-14)10(3)6-11(13)4/h6-7H,2,5H2,1,3-4H3
InChIKeyOFAMOFHXPUJALL-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-but-1-en-2-yl-1-(4-methylphenyl)pyrrole-3-carbonitrile
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5-cyano-4-ethyl-2-methylbenzoic acid
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4-cyano-3-methylbenzenecarbothioamide
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ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
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2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile
CID 155108445
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
1-hex-1-en-2-yl-2,4,5-trimethylbenzene
CID 142349579
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
CID 171011077
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile
CID 146267505
5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503046

Frequently Asked Questions

What is the IUPAC name of 5-but-1-en-2-yl-2,4-dimethylbenzonitrile?
The IUPAC name of 5-but-1-en-2-yl-2,4-dimethylbenzonitrile (CID 134513277) is 5-but-1-en-2-yl-2,4-dimethylbenzonitrile.
What is the SMILES notation for 5-but-1-en-2-yl-2,4-dimethylbenzonitrile?
The canonical SMILES for 5-but-1-en-2-yl-2,4-dimethylbenzonitrile is C=C(CC)c1cc(C#N)c(C)cc1C.
What is the InChIKey of 5-but-1-en-2-yl-2,4-dimethylbenzonitrile?
The InChIKey is OFAMOFHXPUJALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-5-9(2)13-7-12(8-14)10(3)6-11(13)4/h6-7H,2,5H2,1,3-4H3.
What are the key properties of 5-but-1-en-2-yl-2,4-dimethylbenzonitrile?
5-but-1-en-2-yl-2,4-dimethylbenzonitrile has a molecular weight of 185.27 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-en-2-yl-2,4-dimethylbenzonitrile is sourced from PubChem (CID 134513277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).