ethylbenzene;prop-2-enenitrile;styrene

C19H21N — CID 139367010

IUPACethylbenzene;prop-2-enenitrile;styrene
SMILESC=CC#N.C=Cc1ccccc1.CCc1ccccc1
InChIInChI=1S/C8H10.C8H8.C3H3N/c2*1-2-8-6-4-3-5-7-8;1-2-3-4/h3-7H,2H2,1H3;2-7H,1H2;2H,1H2
InChIKeyCBLXNDHGLYSISD-UHFFFAOYSA-N
MW263.38 g/mol
LogP5.27
Rot. Bonds2

About ethylbenzene;prop-2-enenitrile;styrene

ethylbenzene;prop-2-enenitrile;styrene (PubChem CID 139367010) has the molecular formula C19H21N and a molecular weight of 263.38 g/mol. Its IUPAC name is ethylbenzene;prop-2-enenitrile;styrene.

Molecular Properties

Compound Nameethylbenzene;prop-2-enenitrile;styrene
PubChem CID139367010
Molecular FormulaC19H21N
Molecular Weight263.38 g/mol
Exact Mass263.17
IUPAC Nameethylbenzene;prop-2-enenitrile;styrene
SMILESC=CC#N.C=Cc1ccccc1.CCc1ccccc1
InChIInChI=1S/C8H10.C8H8.C3H3N/c2*1-2-8-6-4-3-5-7-8;1-2-3-4/h3-7H,2H2,1H3;2-7H,1H2;2H,1H2
InChIKeyCBLXNDHGLYSISD-UHFFFAOYSA-N
XLogP5.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.38
LogP ≤ 55.27
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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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;prop-2-enenitrile;styrene?
The IUPAC name of ethylbenzene;prop-2-enenitrile;styrene (CID 139367010) is ethylbenzene;prop-2-enenitrile;styrene.
What is the SMILES notation for ethylbenzene;prop-2-enenitrile;styrene?
The canonical SMILES for ethylbenzene;prop-2-enenitrile;styrene is C=CC#N.C=Cc1ccccc1.CCc1ccccc1.
What is the InChIKey of ethylbenzene;prop-2-enenitrile;styrene?
The InChIKey is CBLXNDHGLYSISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C8H8.C3H3N/c2*1-2-8-6-4-3-5-7-8;1-2-3-4/h3-7H,2H2,1H3;2-7H,1H2;2H,1H2.
What are the key properties of ethylbenzene;prop-2-enenitrile;styrene?
ethylbenzene;prop-2-enenitrile;styrene has a molecular weight of 263.38 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;prop-2-enenitrile;styrene is sourced from PubChem (CID 139367010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).