1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one

C18H22ClNO2 — CID 15959220

IUPAC1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one
SMILESCCCCC12CC1(C(=O)CCC)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C18H22ClNO2/c1-3-5-9-17-11-18(17,15(21)6-4-2)16(22)20-14-8-7-12(19)10-13(14)17/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,22)
InChIKeyAINMYXPZWSZALQ-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.48
Rot. Bonds6

About 1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one

1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one (PubChem CID 15959220) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is 1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one.

Molecular Properties

Compound Name1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one
PubChem CID15959220
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Name1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one
SMILESCCCCC12CC1(C(=O)CCC)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C18H22ClNO2/c1-3-5-9-17-11-18(17,15(21)6-4-2)16(22)20-14-8-7-12(19)10-13(14)17/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,22)
InChIKeyAINMYXPZWSZALQ-UHFFFAOYSA-N
XLogP4.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one?
The IUPAC name of 1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one (CID 15959220) is 1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one.
What is the SMILES notation for 1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one?
The canonical SMILES for 1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one is CCCCC12CC1(C(=O)CCC)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of 1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one?
The InChIKey is AINMYXPZWSZALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-3-5-9-17-11-18(17,15(21)6-4-2)16(22)20-14-8-7-12(19)10-13(14)17/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,22).
What are the key properties of 1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one?
1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one has a molecular weight of 319.83 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-butanoyl-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one is sourced from PubChem (CID 15959220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).