1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene

C26H29NO2 — CID 6454412

IUPAC1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene
SMILESC=C(C)C(=O)OC.C=CC#N.C=Cc1ccccc1.C=Cc1ccccc1C=C
InChIInChI=1S/C10H10.C8H8.C5H8O2.C3H3N/c1-3-9-7-5-6-8-10(9)4-2;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-2-3-4/h3-8H,1-2H2;2-7H,1H2;1H2,2-3H3;2H,1H2
InChIKeyFRUWFHYOCOUIPE-UHFFFAOYSA-N
MW387.52 g/mol
LogP6.73
Rot. Bonds4

About 1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene

1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene (PubChem CID 6454412) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene.

Molecular Properties

Compound Name1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene
PubChem CID6454412
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene
SMILESC=C(C)C(=O)OC.C=CC#N.C=Cc1ccccc1.C=Cc1ccccc1C=C
InChIInChI=1S/C10H10.C8H8.C5H8O2.C3H3N/c1-3-9-7-5-6-8-10(9)4-2;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-2-3-4/h3-8H,1-2H2;2-7H,1H2;1H2,2-3H3;2H,1H2
InChIKeyFRUWFHYOCOUIPE-UHFFFAOYSA-N
XLogP6.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
CID 70445514
2-methylprop-2-enoic acid;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
CID 67581817
carbonic acid;prop-2-enenitrile;styrene
CID 69021114
methyl 2-methylprop-2-enoate;pyrrole-2,5-dione;styrene
CID 175334987
(E)-2-methylbut-2-enamide;methyl 2-methylprop-2-enoate;styrene
CID 23364974
1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene
CID 158716634
1-ethenyl-2-ethylbenzene;methyl 2-methylprop-2-enoate
CID 174879691
buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene
CID 173419899
buta-1,3-diene;[(E)-but-2-en-2-yl]benzene;1,1-dichloroethene;ethene;methyl 2-cyanoprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-1-ene;methyl prop-2-enoate;bis(prop-1-ene);prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
CID 159720259
prop-2-enenitrile;styrene
CID 69431186
1,2-bis(ethenyl)benzene;2-methylprop-2-enal;styrene
CID 161166540

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene?
The IUPAC name of 1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene (CID 6454412) is 1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene.
What is the SMILES notation for 1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene?
The canonical SMILES for 1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene is C=C(C)C(=O)OC.C=CC#N.C=Cc1ccccc1.C=Cc1ccccc1C=C.
What is the InChIKey of 1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene?
The InChIKey is FRUWFHYOCOUIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C8H8.C5H8O2.C3H3N/c1-3-9-7-5-6-8-10(9)4-2;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-2-3-4/h3-8H,1-2H2;2-7H,1H2;1H2,2-3H3;2H,1H2.
What are the key properties of 1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene?
1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene has a molecular weight of 387.52 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene is sourced from PubChem (CID 6454412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).