7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline

C18H20ClN — CID 134550749

IUPAC7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline
SMILESCC1=CC(C2=NC3C=C(Cl)C=CC3(C)C=C2)CC(C)=C1
InChIInChI=1S/C18H20ClN/c1-12-8-13(2)10-14(9-12)16-5-7-18(3)6-4-15(19)11-17(18)20-16/h4-9,11,14,17H,10H2,1-3H3
InChIKeyXIEVXMWJFHEUNM-UHFFFAOYSA-N
MW285.82 g/mol
LogP4.98
Rot. Bonds1

About 7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline

7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline (PubChem CID 134550749) has the molecular formula C18H20ClN and a molecular weight of 285.82 g/mol. Its IUPAC name is 7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline.

Molecular Properties

Compound Name7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline
PubChem CID134550749
Molecular FormulaC18H20ClN
Molecular Weight285.82 g/mol
Exact Mass285.13
IUPAC Name7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline
SMILESCC1=CC(C2=NC3C=C(Cl)C=CC3(C)C=C2)CC(C)=C1
InChIInChI=1S/C18H20ClN/c1-12-8-13(2)10-14(9-12)16-5-7-18(3)6-4-15(19)11-17(18)20-16/h4-9,11,14,17H,10H2,1-3H3
InChIKeyXIEVXMWJFHEUNM-UHFFFAOYSA-N
XLogP4.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline?
The IUPAC name of 7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline (CID 134550749) is 7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline.
What is the SMILES notation for 7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline?
The canonical SMILES for 7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline is CC1=CC(C2=NC3C=C(Cl)C=CC3(C)C=C2)CC(C)=C1.
What is the InChIKey of 7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline?
The InChIKey is XIEVXMWJFHEUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN/c1-12-8-13(2)10-14(9-12)16-5-7-18(3)6-4-15(19)11-17(18)20-16/h4-9,11,14,17H,10H2,1-3H3.
What are the key properties of 7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline?
7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline has a molecular weight of 285.82 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4a-methyl-8aH-quinoline is sourced from PubChem (CID 134550749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).