1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone

C11H13NO2 — CID 143490414

IUPAC1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone
SMILESC=C1CC(C(C)=O)=CC=C(C(C)=O)N1
InChIInChI=1S/C11H13NO2/c1-7-6-10(8(2)13)4-5-11(12-7)9(3)14/h4-5,12H,1,6H2,2-3H3
InChIKeyJNVREMWMXQCBGH-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.48
Rot. Bonds2

About 1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone

1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone (PubChem CID 143490414) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone.

Molecular Properties

Compound Name1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone
PubChem CID143490414
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone
SMILESC=C1CC(C(C)=O)=CC=C(C(C)=O)N1
InChIInChI=1S/C11H13NO2/c1-7-6-10(8(2)13)4-5-11(12-7)9(3)14/h4-5,12H,1,6H2,2-3H3
InChIKeyJNVREMWMXQCBGH-UHFFFAOYSA-N
XLogP1.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone?
The IUPAC name of 1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone (CID 143490414) is 1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone.
What is the SMILES notation for 1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone?
The canonical SMILES for 1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone is C=C1CC(C(C)=O)=CC=C(C(C)=O)N1.
What is the InChIKey of 1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone?
The InChIKey is JNVREMWMXQCBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-6-10(8(2)13)4-5-11(12-7)9(3)14/h4-5,12H,1,6H2,2-3H3.
What are the key properties of 1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone?
1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone has a molecular weight of 191.23 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-acetyl-2-methylidene-1,3-dihydroazepin-4-yl)ethanone is sourced from PubChem (CID 143490414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).