1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde

C19H23NO2 — CID 144702272

IUPAC1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde
SMILESC#CCOc1ccc(C)c(C)c1.C=CC1CC(=C)CN1C=O
InChIInChI=1S/C11H12O.C8H11NO/c1-4-7-12-11-6-5-9(2)10(3)8-11;1-3-8-4-7(2)5-9(8)6-10/h1,5-6,8H,7H2,2-3H3;3,6,8H,1-2,4-5H2
InChIKeyUZBCYJNCLMWOHF-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.27
Rot. Bonds4

About 1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde

1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde (PubChem CID 144702272) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde
PubChem CID144702272
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde
SMILESC#CCOc1ccc(C)c(C)c1.C=CC1CC(=C)CN1C=O
InChIInChI=1S/C11H12O.C8H11NO/c1-4-7-12-11-6-5-9(2)10(3)8-11;1-3-8-4-7(2)5-9(8)6-10/h1,5-6,8H,7H2,2-3H3;3,6,8H,1-2,4-5H2
InChIKeyUZBCYJNCLMWOHF-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde?
The IUPAC name of 1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde (CID 144702272) is 1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde.
What is the SMILES notation for 1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde?
The canonical SMILES for 1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde is C#CCOc1ccc(C)c(C)c1.C=CC1CC(=C)CN1C=O.
What is the InChIKey of 1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde?
The InChIKey is UZBCYJNCLMWOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.C8H11NO/c1-4-7-12-11-6-5-9(2)10(3)8-11;1-3-8-4-7(2)5-9(8)6-10/h1,5-6,8H,7H2,2-3H3;3,6,8H,1-2,4-5H2.
What are the key properties of 1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde?
1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde has a molecular weight of 297.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-prop-2-ynoxybenzene;2-ethenyl-4-methylidenepyrrolidine-1-carbaldehyde is sourced from PubChem (CID 144702272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).