4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene

C23H17Br2NO3 — CID 160825170

IUPAC4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene
SMILESC=Cc1ccccc1.N#CC=CC(Br)=C(Br)c1ccccc1.O=C1C=CC(=O)O1
InChIInChI=1S/C11H7Br2N.C8H8.C4H2O3/c12-10(7-4-8-14)11(13)9-5-2-1-3-6-9;1-2-8-6-4-3-5-7-8;5-3-1-2-4(6)7-3/h1-7H;2-7H,1H2;1-2H
InChIKeySGBGIYJEIKEAHG-UHFFFAOYSA-N
MW515.20 g/mol
LogP6.18
Rot. Bonds3

About 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene

4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene (PubChem CID 160825170) has the molecular formula C23H17Br2NO3 and a molecular weight of 515.20 g/mol. Its IUPAC name is 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene.

Molecular Properties

Compound Name4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene
PubChem CID160825170
Molecular FormulaC23H17Br2NO3
Molecular Weight515.20 g/mol
Exact Mass512.96
IUPAC Name4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene
SMILESC=Cc1ccccc1.N#CC=CC(Br)=C(Br)c1ccccc1.O=C1C=CC(=O)O1
InChIInChI=1S/C11H7Br2N.C8H8.C4H2O3/c12-10(7-4-8-14)11(13)9-5-2-1-3-6-9;1-2-8-6-4-3-5-7-8;5-3-1-2-4(6)7-3/h1-7H;2-7H,1H2;1-2H
InChIKeySGBGIYJEIKEAHG-UHFFFAOYSA-N
XLogP6.18
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.20
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene?
The IUPAC name of 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene (CID 160825170) is 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene.
What is the SMILES notation for 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene?
The canonical SMILES for 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene is C=Cc1ccccc1.N#CC=CC(Br)=C(Br)c1ccccc1.O=C1C=CC(=O)O1.
What is the InChIKey of 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene?
The InChIKey is SGBGIYJEIKEAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2N.C8H8.C4H2O3/c12-10(7-4-8-14)11(13)9-5-2-1-3-6-9;1-2-8-6-4-3-5-7-8;5-3-1-2-4(6)7-3/h1-7H;2-7H,1H2;1-2H.
What are the key properties of 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene?
4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene has a molecular weight of 515.20 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene is sourced from PubChem (CID 160825170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).