3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one

C18H21NO — CID 3033455

IUPAC3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one
SMILESCCC/C(C)=C1\CC1c1[nH]c2ccccc2c(=O)c1C
InChIInChI=1S/C18H21NO/c1-4-7-11(2)14-10-15(14)17-12(3)18(20)13-8-5-6-9-16(13)19-17/h5-6,8-9,15H,4,7,10H2,1-3H3,(H,19,20)/b14-11+
InChIKeyQEKQMEQFJREWKU-SDNWHVSQSA-N
MW267.37 g/mol
LogP4.44
Rot. Bonds3

About 3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one

3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one (PubChem CID 3033455) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one
PubChem CID3033455
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one
SMILESCCC/C(C)=C1\CC1c1[nH]c2ccccc2c(=O)c1C
InChIInChI=1S/C18H21NO/c1-4-7-11(2)14-10-15(14)17-12(3)18(20)13-8-5-6-9-16(13)19-17/h5-6,8-9,15H,4,7,10H2,1-3H3,(H,19,20)/b14-11+
InChIKeyQEKQMEQFJREWKU-SDNWHVSQSA-N
XLogP4.44
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one (CID 3033455) is 3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one is CCC/C(C)=C1\CC1c1[nH]c2ccccc2c(=O)c1C.
What is the InChIKey of 3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one?
The InChIKey is QEKQMEQFJREWKU-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H21NO/c1-4-7-11(2)14-10-15(14)17-12(3)18(20)13-8-5-6-9-16(13)19-17/h5-6,8-9,15H,4,7,10H2,1-3H3,(H,19,20)/b14-11+.
What are the key properties of 3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one?
3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one has a molecular weight of 267.37 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2E)-2-pentan-2-ylidenecyclopropyl]-1H-quinolin-4-one is sourced from PubChem (CID 3033455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).