1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole

C12H17NO — CID 70452829

IUPAC1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole
SMILESCOC1=CC=CC(C)(N2CC=CC2)C1
InChIInChI=1S/C12H17NO/c1-12(13-8-3-4-9-13)7-5-6-11(10-12)14-2/h3-7H,8-10H2,1-2H3
InChIKeyNMGDTOVQFMCIKF-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.11
Rot. Bonds2

About 1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole

1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole (PubChem CID 70452829) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole
PubChem CID70452829
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole
SMILESCOC1=CC=CC(C)(N2CC=CC2)C1
InChIInChI=1S/C12H17NO/c1-12(13-8-3-4-9-13)7-5-6-11(10-12)14-2/h3-7H,8-10H2,1-2H3
InChIKeyNMGDTOVQFMCIKF-UHFFFAOYSA-N
XLogP2.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole?
The IUPAC name of 1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole (CID 70452829) is 1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole?
The canonical SMILES for 1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole is COC1=CC=CC(C)(N2CC=CC2)C1.
What is the InChIKey of 1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole?
The InChIKey is NMGDTOVQFMCIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-12(13-8-3-4-9-13)7-5-6-11(10-12)14-2/h3-7H,8-10H2,1-2H3.
What are the key properties of 1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole?
1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole has a molecular weight of 191.27 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrole is sourced from PubChem (CID 70452829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).