1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene

C30H28N2O2 — CID 170852302

IUPAC1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
SMILESC=C(C)c1ccccc1.C=CC#N.C=Cc1ccccc1.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C10H7NO2.C9H10.C8H8.C3H3N/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-2-3-4/h1-7H;3-7H,1H2,2H3;2-7H,1H2;2H,1H2
InChIKeyNSXTXWTVXCCGMV-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.86
Rot. Bonds3

About 1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene

1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene (PubChem CID 170852302) has the molecular formula C30H28N2O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene.

Molecular Properties

Compound Name1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
PubChem CID170852302
Molecular FormulaC30H28N2O2
Molecular Weight448.57 g/mol
Exact Mass448.22
IUPAC Name1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
SMILESC=C(C)c1ccccc1.C=CC#N.C=Cc1ccccc1.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C10H7NO2.C9H10.C8H8.C3H3N/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-2-3-4/h1-7H;3-7H,1H2,2H3;2-7H,1H2;2H,1H2
InChIKeyNSXTXWTVXCCGMV-UHFFFAOYSA-N
XLogP6.86
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene?
The IUPAC name of 1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene (CID 170852302) is 1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene.
What is the SMILES notation for 1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene?
The canonical SMILES for 1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene is C=C(C)c1ccccc1.C=CC#N.C=Cc1ccccc1.O=C1C=CC(=O)N1c1ccccc1.
What is the InChIKey of 1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene?
The InChIKey is NSXTXWTVXCCGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2.C9H10.C8H8.C3H3N/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-2-3-4/h1-7H;3-7H,1H2,2H3;2-7H,1H2;2H,1H2.
What are the key properties of 1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene?
1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene has a molecular weight of 448.57 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene is sourced from PubChem (CID 170852302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).