7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene

C15H17NO — CID 20539517

IUPAC7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene
SMILESCCc1cccc(OC)c1.c1ccc2c(c1)N2
InChIInChI=1S/C9H12O.C6H5N/c1-3-8-5-4-6-9(7-8)10-2;1-2-4-6-5(3-1)7-6/h4-7H,3H2,1-2H3;1-4,7H
InChIKeyAMROSQFBRMDXSN-UHFFFAOYSA-N
MW227.31 g/mol
LogP4.00
Rot. Bonds2

About 7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene

7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene (PubChem CID 20539517) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene.

Molecular Properties

Compound Name7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene
PubChem CID20539517
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene
SMILESCCc1cccc(OC)c1.c1ccc2c(c1)N2
InChIInChI=1S/C9H12O.C6H5N/c1-3-8-5-4-6-9(7-8)10-2;1-2-4-6-5(3-1)7-6/h4-7H,3H2,1-2H3;1-4,7H
InChIKeyAMROSQFBRMDXSN-UHFFFAOYSA-N
XLogP4.00
TPSA31.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
ethane;1-ethyl-3-methoxybenzene;propylbenzene
CID 142554792
1-methoxy-3-propylbenzene
CID 14270128
cumene;ethane;1-ethyl-3-methoxybenzene
CID 171630693
1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene
CID 178169906
N-[(2-ethylphenyl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 107850248
1-methoxy-3-nonadecylbenzene
CID 154507578
1-methoxy-3-(3-propylphenoxy)benzene
CID 153343611
(3-methoxyphenyl)methanethiol
CID 10749403
(3-methoxyphenyl)(113C)methanol
CID 11593446
(3-ethylphenyl) hypoiodite
CID 71211599
N,N-diethyl-2-(3-methoxyphenyl)ethanamine
CID 69380986

Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene?
The IUPAC name of 7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene (CID 20539517) is 7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene.
What is the SMILES notation for 7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene?
The canonical SMILES for 7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene is CCc1cccc(OC)c1.c1ccc2c(c1)N2.
What is the InChIKey of 7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene?
The InChIKey is AMROSQFBRMDXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C6H5N/c1-3-8-5-4-6-9(7-8)10-2;1-2-4-6-5(3-1)7-6/h4-7H,3H2,1-2H3;1-4,7H.
What are the key properties of 7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene?
7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene has a molecular weight of 227.31 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[4.1.0]hepta-1,3,5-triene;1-ethyl-3-methoxybenzene is sourced from PubChem (CID 20539517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).