N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide

C9H13NO2 — CID 19773492

IUPACN-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide
SMILESCC(=O)NC1(C)C=CC=CC1O
InChIInChI=1S/C9H13NO2/c1-7(11)10-9(2)6-4-3-5-8(9)12/h3-6,8,12H,1-2H3,(H,10,11)
InChIKeyPPISPJWYUBABNH-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.37
Rot. Bonds1

About N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide

N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide (PubChem CID 19773492) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide
PubChem CID19773492
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide
SMILESCC(=O)NC1(C)C=CC=CC1O
InChIInChI=1S/C9H13NO2/c1-7(11)10-9(2)6-4-3-5-8(9)12/h3-6,8,12H,1-2H3,(H,10,11)
InChIKeyPPISPJWYUBABNH-UHFFFAOYSA-N
XLogP0.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide?
The IUPAC name of N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide (CID 19773492) is N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide.
What is the SMILES notation for N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide?
The canonical SMILES for N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide is CC(=O)NC1(C)C=CC=CC1O.
What is the InChIKey of N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide?
The InChIKey is PPISPJWYUBABNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(11)10-9(2)6-4-3-5-8(9)12/h3-6,8,12H,1-2H3,(H,10,11).
What are the key properties of N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide?
N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide has a molecular weight of 167.21 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetamide is sourced from PubChem (CID 19773492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).