N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide

C15H14N2O3 — CID 118722093

IUPACN-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide
SMILESCN(CC(=O)NC1=CC(=O)C=CC1=O)c1ccccc1
InChIInChI=1S/C15H14N2O3/c1-17(11-5-3-2-4-6-11)10-15(20)16-13-9-12(18)7-8-14(13)19/h2-9H,10H2,1H3,(H,16,20)
InChIKeyIUAYHXSSEKRJIP-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.83
Rot. Bonds4

About N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide

N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide (PubChem CID 118722093) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide.

Molecular Properties

Compound NameN-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide
PubChem CID118722093
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC NameN-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide
SMILESCN(CC(=O)NC1=CC(=O)C=CC1=O)c1ccccc1
InChIInChI=1S/C15H14N2O3/c1-17(11-5-3-2-4-6-11)10-15(20)16-13-9-12(18)7-8-14(13)19/h2-9H,10H2,1H3,(H,16,20)
InChIKeyIUAYHXSSEKRJIP-UHFFFAOYSA-N
XLogP0.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide?
The IUPAC name of N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide (CID 118722093) is N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide.
What is the SMILES notation for N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide?
The canonical SMILES for N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide is CN(CC(=O)NC1=CC(=O)C=CC1=O)c1ccccc1.
What is the InChIKey of N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide?
The InChIKey is IUAYHXSSEKRJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-17(11-5-3-2-4-6-11)10-15(20)16-13-9-12(18)7-8-14(13)19/h2-9H,10H2,1H3,(H,16,20).
What are the key properties of N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide?
N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide has a molecular weight of 270.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(N-methylanilino)acetamide is sourced from PubChem (CID 118722093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).