N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide

C16H17NO3 — CID 4108775

IUPACN-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide
SMILESCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C
InChIInChI=1S/C16H17NO3/c1-11-9-14(18)10-12(2)16(11,20-3)17-15(19)13-7-5-4-6-8-13/h4-10H,1-3H3,(H,17,19)
InChIKeyUNAHYOFZPLPNBB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.23
Rot. Bonds3

About N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide

N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide (PubChem CID 4108775) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide.

Molecular Properties

Compound NameN-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide
PubChem CID4108775
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC NameN-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide
SMILESCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C
InChIInChI=1S/C16H17NO3/c1-11-9-14(18)10-12(2)16(11,20-3)17-15(19)13-7-5-4-6-8-13/h4-10H,1-3H3,(H,17,19)
InChIKeyUNAHYOFZPLPNBB-UHFFFAOYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide?
The IUPAC name of N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide (CID 4108775) is N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide.
What is the SMILES notation for N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide?
The canonical SMILES for N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide is COC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C.
What is the InChIKey of N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide?
The InChIKey is UNAHYOFZPLPNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-9-14(18)10-12(2)16(11,20-3)17-15(19)13-7-5-4-6-8-13/h4-10H,1-3H3,(H,17,19).
What are the key properties of N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide?
N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide has a molecular weight of 271.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide is sourced from PubChem (CID 4108775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).