methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate

C15H11ClO4 — CID 74411712

IUPACmethyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate
SMILESCOC(=O)C(C)=CC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11ClO4/c1-8(15(19)20-2)7-11-12(16)14(18)10-6-4-3-5-9(10)13(11)17/h3-7H,1-2H3
InChIKeyIJIKMURROBTGLA-UHFFFAOYSA-N
MW290.70 g/mol
LogP2.68
Rot. Bonds2

About methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate

methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate (PubChem CID 74411712) has the molecular formula C15H11ClO4 and a molecular weight of 290.70 g/mol. Its IUPAC name is methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate
PubChem CID74411712
Molecular FormulaC15H11ClO4
Molecular Weight290.70 g/mol
Exact Mass290.03
IUPAC Namemethyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate
SMILESCOC(=O)C(C)=CC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11ClO4/c1-8(15(19)20-2)7-11-12(16)14(18)10-6-4-3-5-9(10)13(11)17/h3-7H,1-2H3
InChIKeyIJIKMURROBTGLA-UHFFFAOYSA-N
XLogP2.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate?
The IUPAC name of methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate (CID 74411712) is methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate.
What is the SMILES notation for methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate?
The canonical SMILES for methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate is COC(=O)C(C)=CC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate?
The InChIKey is IJIKMURROBTGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO4/c1-8(15(19)20-2)7-11-12(16)14(18)10-6-4-3-5-9(10)13(11)17/h3-7H,1-2H3.
What are the key properties of methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate?
methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate has a molecular weight of 290.70 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 74411712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).