N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene

C14H17NO3 — CID 144664198

IUPACN-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene
SMILESC=C.CCCC(=O)/N=C1\C=CC(=O)C(C(C)=O)=C1
InChIInChI=1S/C12H13NO3.C2H4/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14;1-2/h5-7H,3-4H2,1-2H3;1-2H2/b13-9+;
InChIKeyFXJQSKFEQNBCGB-KJEVSKRMSA-N
MW247.29 g/mol
LogP2.21
Rot. Bonds3

About N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene

N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene (PubChem CID 144664198) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene.

Molecular Properties

Compound NameN-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene
PubChem CID144664198
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC NameN-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene
SMILESC=C.CCCC(=O)/N=C1\C=CC(=O)C(C(C)=O)=C1
InChIInChI=1S/C12H13NO3.C2H4/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14;1-2/h5-7H,3-4H2,1-2H3;1-2H2/b13-9+;
InChIKeyFXJQSKFEQNBCGB-KJEVSKRMSA-N
XLogP2.21
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene?
The IUPAC name of N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene (CID 144664198) is N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene.
What is the SMILES notation for N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene?
The canonical SMILES for N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene is C=C.CCCC(=O)/N=C1\C=CC(=O)C(C(C)=O)=C1.
What is the InChIKey of N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene?
The InChIKey is FXJQSKFEQNBCGB-KJEVSKRMSA-N. The full InChI is InChI=1S/C12H13NO3.C2H4/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14;1-2/h5-7H,3-4H2,1-2H3;1-2H2/b13-9+;.
What are the key properties of N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene?
N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene has a molecular weight of 247.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene is sourced from PubChem (CID 144664198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).