N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide

C10H9NO3 — CID 130011072

IUPACN-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide
SMILESC=CC(=O)NC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C10H9NO3/c1-3-10(14)11-7-5-8(12)6(2)4-9(7)13/h3-5H,1H2,2H3,(H,11,14)
InChIKeyXOYSDFBPFAAPDZ-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.27
Rot. Bonds2

About N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide

N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide (PubChem CID 130011072) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide
PubChem CID130011072
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC NameN-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide
SMILESC=CC(=O)NC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C10H9NO3/c1-3-10(14)11-7-5-8(12)6(2)4-9(7)13/h3-5H,1H2,2H3,(H,11,14)
InChIKeyXOYSDFBPFAAPDZ-UHFFFAOYSA-N
XLogP0.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,5,8(1H)-Quinolinetrione
CID 267592
5-acetyl-6-methyl-2(1H)-pyridinone
CID 4421736
Streptokordin
CID 11579160
N-(3,4-dioxocyclohexa-1,5-dien-1-yl)acetamide
CID 459277
2-Acetamido-4-benzoquinone
CID 10931789
(E)-N-tert-butyl-2-oxohept-3-enamide
CID 56659565
6-Dimethylamino-1h-quinoline-2,5,8-trione
CID 14357756
4-methyl-1H-quinoline-2,5,8-trione
CID 10921303
Acetamide, N-(5-methyl-p-benzoquinonyl)-
CID 97510
6-Ethyl-5-propanoylpyridin-2(1H)-one
CID 13236508
6-Acetylpyridin-2(1H)-one
CID 15390058
Acetamido-o-benzoquinone
CID 129713443

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide?
The IUPAC name of N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide (CID 130011072) is N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide.
What is the SMILES notation for N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide?
The canonical SMILES for N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide is C=CC(=O)NC1=CC(=O)C(C)=CC1=O.
What is the InChIKey of N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide?
The InChIKey is XOYSDFBPFAAPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-3-10(14)11-7-5-8(12)6(2)4-9(7)13/h3-5H,1H2,2H3,(H,11,14).
What are the key properties of N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide?
N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide has a molecular weight of 191.19 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enamide is sourced from PubChem (CID 130011072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).