2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one

C16H19NO — CID 56998837

IUPAC2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one
SMILES[H]/N=C1\CC(CC=C)C(=O)C1c1cc(C)ccc1C
InChIInChI=1S/C16H19NO/c1-4-5-12-9-14(17)15(16(12)18)13-8-10(2)6-7-11(13)3/h4,6-8,12,15,17H,1,5,9H2,2-3H3/b17-14+
InChIKeyMUNHDVVMFWBYRF-SAPNQHFASA-N
MW241.33 g/mol
LogP3.57
Rot. Bonds3

About 2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one

2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one (PubChem CID 56998837) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one
PubChem CID56998837
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one
SMILES[H]/N=C1\CC(CC=C)C(=O)C1c1cc(C)ccc1C
InChIInChI=1S/C16H19NO/c1-4-5-12-9-14(17)15(16(12)18)13-8-10(2)6-7-11(13)3/h4,6-8,12,15,17H,1,5,9H2,2-3H3/b17-14+
InChIKeyMUNHDVVMFWBYRF-SAPNQHFASA-N
XLogP3.57
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one?
The IUPAC name of 2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one (CID 56998837) is 2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one is [H]/N=C1\CC(CC=C)C(=O)C1c1cc(C)ccc1C.
What is the InChIKey of 2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one?
The InChIKey is MUNHDVVMFWBYRF-SAPNQHFASA-N. The full InChI is InChI=1S/C16H19NO/c1-4-5-12-9-14(17)15(16(12)18)13-8-10(2)6-7-11(13)3/h4,6-8,12,15,17H,1,5,9H2,2-3H3/b17-14+.
What are the key properties of 2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one?
2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one has a molecular weight of 241.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 56998837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).