N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide

C9H9NO2 — CID 174551989

IUPACN-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide
SMILESCC(=O)NC1C=CC=CC1=C=O
InChIInChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-5,9H,1H3,(H,10,12)
InChIKeyQHPHGPIMDMKMAK-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.38
Rot. Bonds1

About N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide

N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide (PubChem CID 174551989) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide
PubChem CID174551989
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC NameN-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide
SMILESCC(=O)NC1C=CC=CC1=C=O
InChIInChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-5,9H,1H3,(H,10,12)
InChIKeyQHPHGPIMDMKMAK-UHFFFAOYSA-N
XLogP0.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide?
The IUPAC name of N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide (CID 174551989) is N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide.
What is the SMILES notation for N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide?
The canonical SMILES for N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide is CC(=O)NC1C=CC=CC1=C=O.
What is the InChIKey of N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide?
The InChIKey is QHPHGPIMDMKMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-5,9H,1H3,(H,10,12).
What are the key properties of N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide?
N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide has a molecular weight of 163.18 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetamide is sourced from PubChem (CID 174551989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).