N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide

C9H13NO2 — CID 138630718

IUPACN-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide
SMILESCOC1C=CC(NC(C)=O)C=C1
InChIInChI=1S/C9H13NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6,8-9H,1-2H3,(H,10,11)
InChIKeyYDORPEZXYFEUBT-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.63
Rot. Bonds2

About N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide

N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide (PubChem CID 138630718) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide
PubChem CID138630718
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide
SMILESCOC1C=CC(NC(C)=O)C=C1
InChIInChI=1S/C9H13NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6,8-9H,1-2H3,(H,10,11)
InChIKeyYDORPEZXYFEUBT-UHFFFAOYSA-N
XLogP0.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide?
The IUPAC name of N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide (CID 138630718) is N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide.
What is the SMILES notation for N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide?
The canonical SMILES for N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide is COC1C=CC(NC(C)=O)C=C1.
What is the InChIKey of N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide?
The InChIKey is YDORPEZXYFEUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6,8-9H,1-2H3,(H,10,11).
What are the key properties of N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide?
N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide has a molecular weight of 167.21 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxycyclohexa-2,5-dien-1-yl)acetamide is sourced from PubChem (CID 138630718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).