N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide

C12H17NO2 — CID 18320070

IUPACN-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide
SMILESC=C1C(=O)C=CC(C)(C)C1NC(=O)CC
InChIInChI=1S/C12H17NO2/c1-5-10(15)13-11-8(2)9(14)6-7-12(11,3)4/h6-7,11H,2,5H2,1,3-4H3,(H,13,15)
InChIKeyJAFOIPNTAIZMOQ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.60
Rot. Bonds2

About N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide

N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide (PubChem CID 18320070) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide
PubChem CID18320070
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide
SMILESC=C1C(=O)C=CC(C)(C)C1NC(=O)CC
InChIInChI=1S/C12H17NO2/c1-5-10(15)13-11-8(2)9(14)6-7-12(11,3)4/h6-7,11H,2,5H2,1,3-4H3,(H,13,15)
InChIKeyJAFOIPNTAIZMOQ-UHFFFAOYSA-N
XLogP1.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide?
The IUPAC name of N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide (CID 18320070) is N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide.
What is the SMILES notation for N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide?
The canonical SMILES for N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide is C=C1C(=O)C=CC(C)(C)C1NC(=O)CC.
What is the InChIKey of N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide?
The InChIKey is JAFOIPNTAIZMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-5-10(15)13-11-8(2)9(14)6-7-12(11,3)4/h6-7,11H,2,5H2,1,3-4H3,(H,13,15).
What are the key properties of N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide?
N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide has a molecular weight of 207.27 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl)propanamide is sourced from PubChem (CID 18320070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).