3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide

C17H17NO4 — CID 71079785

IUPAC3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide
SMILESCOC1=C(C=C(C)C(=O)N(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17NO4/c1-10(17(21)18(2)3)9-13-14(19)11-7-5-6-8-12(11)15(20)16(13)22-4/h5-9H,1-4H3
InChIKeyMQXXXGCGZHJNML-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.00
Rot. Bonds3

About 3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide

3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide (PubChem CID 71079785) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide.

Molecular Properties

Compound Name3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide
PubChem CID71079785
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide
SMILESCOC1=C(C=C(C)C(=O)N(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17NO4/c1-10(17(21)18(2)3)9-13-14(19)11-7-5-6-8-12(11)15(20)16(13)22-4/h5-9H,1-4H3
InChIKeyMQXXXGCGZHJNML-UHFFFAOYSA-N
XLogP2.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide?
The IUPAC name of 3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide (CID 71079785) is 3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide.
What is the SMILES notation for 3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide?
The canonical SMILES for 3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide is COC1=C(C=C(C)C(=O)N(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide?
The InChIKey is MQXXXGCGZHJNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-10(17(21)18(2)3)9-13-14(19)11-7-5-6-8-12(11)15(20)16(13)22-4/h5-9H,1-4H3.
What are the key properties of 3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide?
3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide has a molecular weight of 299.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-N,N,2-trimethylprop-2-enamide is sourced from PubChem (CID 71079785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).