N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

C9H9NO2 — CID 18338381

IUPACN-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
SMILESCC(=O)/N=C1\C=CC(=O)C(C)=C1
InChIInChI=1S/C9H9NO2/c1-6-5-8(10-7(2)11)3-4-9(6)12/h3-5H,1-2H3/b10-8+
InChIKeyBPXCJKKNLBHWKK-CSKARUKUSA-N
MW163.18 g/mol
LogP1.06
Rot. Bonds

About N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide (PubChem CID 18338381) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.

Molecular Properties

Compound NameN-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
PubChem CID18338381
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC NameN-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
SMILESCC(=O)/N=C1\C=CC(=O)C(C)=C1
InChIInChI=1S/C9H9NO2/c1-6-5-8(10-7(2)11)3-4-9(6)12/h3-5H,1-2H3/b10-8+
InChIKeyBPXCJKKNLBHWKK-CSKARUKUSA-N
XLogP1.06
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The IUPAC name of N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide (CID 18338381) is N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.
What is the SMILES notation for N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The canonical SMILES for N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide is CC(=O)/N=C1\C=CC(=O)C(C)=C1.
What is the InChIKey of N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The InChIKey is BPXCJKKNLBHWKK-CSKARUKUSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6-5-8(10-7(2)11)3-4-9(6)12/h3-5H,1-2H3/b10-8+.
What are the key properties of N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide has a molecular weight of 163.18 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide is sourced from PubChem (CID 18338381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).