but-1-en-2-ylbenzene;prop-2-enenitrile

C13H15N — CID 160693211

IUPACbut-1-en-2-ylbenzene;prop-2-enenitrile
SMILESC=C(CC)c1ccccc1.C=CC#N
InChIInChI=1S/C10H12.C3H3N/c1-3-9(2)10-7-5-4-6-8-10;1-2-3-4/h4-8H,2-3H2,1H3;2H,1H2
InChIKeyRPRDAYBNBJOLKM-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.81
Rot. Bonds2

About but-1-en-2-ylbenzene;prop-2-enenitrile

but-1-en-2-ylbenzene;prop-2-enenitrile (PubChem CID 160693211) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is but-1-en-2-ylbenzene;prop-2-enenitrile.

Molecular Properties

Compound Namebut-1-en-2-ylbenzene;prop-2-enenitrile
PubChem CID160693211
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Namebut-1-en-2-ylbenzene;prop-2-enenitrile
SMILESC=C(CC)c1ccccc1.C=CC#N
InChIInChI=1S/C10H12.C3H3N/c1-3-9(2)10-7-5-4-6-8-10;1-2-3-4/h4-8H,2-3H2,1H3;2H,1H2
InChIKeyRPRDAYBNBJOLKM-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

but-1-en-2-ylbenzene;prop-1-enylbenzene
CID 173014652
buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene
CID 173419899
1,3-bis(but-1-en-2-yl)benzene
CID 19692093
pent-1-en-2-ylbenzene
CID 521761
2-deuterio-3-phenylbut-3-enenitrile
CID 44613726
benzene-1,2-dicarbonitrile;prop-2-enenitrile
CID 175057961
2-methylprop-2-enoic acid;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
CID 67581817
2-phenylprop-2-en-1-amine;propane
CID 143101756
4-but-1-en-2-ylbenzoic acid
CID 69283936
2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile
CID 88527127
(1-ethyl-5-phenylhexa-1,5-dienyl)benzene
CID 57250345
ethylbenzene;prop-2-enenitrile;styrene
CID 139367010

Frequently Asked Questions

What is the IUPAC name of but-1-en-2-ylbenzene;prop-2-enenitrile?
The IUPAC name of but-1-en-2-ylbenzene;prop-2-enenitrile (CID 160693211) is but-1-en-2-ylbenzene;prop-2-enenitrile.
What is the SMILES notation for but-1-en-2-ylbenzene;prop-2-enenitrile?
The canonical SMILES for but-1-en-2-ylbenzene;prop-2-enenitrile is C=C(CC)c1ccccc1.C=CC#N.
What is the InChIKey of but-1-en-2-ylbenzene;prop-2-enenitrile?
The InChIKey is RPRDAYBNBJOLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C3H3N/c1-3-9(2)10-7-5-4-6-8-10;1-2-3-4/h4-8H,2-3H2,1H3;2H,1H2.
What are the key properties of but-1-en-2-ylbenzene;prop-2-enenitrile?
but-1-en-2-ylbenzene;prop-2-enenitrile has a molecular weight of 185.27 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-en-2-ylbenzene;prop-2-enenitrile is sourced from PubChem (CID 160693211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).