5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole

C12H18N2O — CID 45118183

IUPAC5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole
SMILESCOC1=NC(Cc2ccc[nH]2)C(C)(C)C1
InChIInChI=1S/C12H18N2O/c1-12(2)8-11(15-3)14-10(12)7-9-5-4-6-13-9/h4-6,10,13H,7-8H2,1-3H3
InChIKeyWHUDWYCWRCPNER-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.40
Rot. Bonds2

About 5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole

5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole (PubChem CID 45118183) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole
PubChem CID45118183
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole
SMILESCOC1=NC(Cc2ccc[nH]2)C(C)(C)C1
InChIInChI=1S/C12H18N2O/c1-12(2)8-11(15-3)14-10(12)7-9-5-4-6-13-9/h4-6,10,13H,7-8H2,1-3H3
InChIKeyWHUDWYCWRCPNER-UHFFFAOYSA-N
XLogP2.40
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole?
The IUPAC name of 5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole (CID 45118183) is 5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole.
What is the SMILES notation for 5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole?
The canonical SMILES for 5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole is COC1=NC(Cc2ccc[nH]2)C(C)(C)C1.
What is the InChIKey of 5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole?
The InChIKey is WHUDWYCWRCPNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-12(2)8-11(15-3)14-10(12)7-9-5-4-6-13-9/h4-6,10,13H,7-8H2,1-3H3.
What are the key properties of 5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole?
5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole has a molecular weight of 206.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,3-dimethyl-2-(1H-pyrrol-2-ylmethyl)-2,4-dihydropyrrole is sourced from PubChem (CID 45118183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).