bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate

C15H14BrNO4 — CID 143886066

IUPACbromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESCC1CC(=O)N(c2ccc(C=CC(=O)OCBr)cc2)C1=O
InChIInChI=1S/C15H14BrNO4/c1-10-8-13(18)17(15(10)20)12-5-2-11(3-6-12)4-7-14(19)21-9-16/h2-7,10H,8-9H2,1H3
InChIKeyVVWOYQZLCUDOMD-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.49
Rot. Bonds4

About bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate

bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate (PubChem CID 143886066) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate
PubChem CID143886066
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Namebromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESCC1CC(=O)N(c2ccc(C=CC(=O)OCBr)cc2)C1=O
InChIInChI=1S/C15H14BrNO4/c1-10-8-13(18)17(15(10)20)12-5-2-11(3-6-12)4-7-14(19)21-9-16/h2-7,10H,8-9H2,1H3
InChIKeyVVWOYQZLCUDOMD-UHFFFAOYSA-N
XLogP2.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate (CID 143886066) is bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate is CC1CC(=O)N(c2ccc(C=CC(=O)OCBr)cc2)C1=O.
What is the InChIKey of bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The InChIKey is VVWOYQZLCUDOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-10-8-13(18)17(15(10)20)12-5-2-11(3-6-12)4-7-14(19)21-9-16/h2-7,10H,8-9H2,1H3.
What are the key properties of bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate?
bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate has a molecular weight of 352.18 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 143886066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).