1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one

C14H10N2O3 — CID 139095629

IUPAC1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one
SMILESCC(=O)/C=C/n1oc(=O)c2cc3ccccc3nc21
InChIInChI=1S/C14H10N2O3/c1-9(17)6-7-16-13-11(14(18)19-16)8-10-4-2-3-5-12(10)15-13/h2-8H,1H3/b7-6+
InChIKeyJIZBMVTYOHRYBH-VOTSOKGWSA-N
MW254.25 g/mol
LogP2.20
Rot. Bonds2

About 1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one

1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one (PubChem CID 139095629) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one.

Molecular Properties

Compound Name1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one
PubChem CID139095629
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one
SMILESCC(=O)/C=C/n1oc(=O)c2cc3ccccc3nc21
InChIInChI=1S/C14H10N2O3/c1-9(17)6-7-16-13-11(14(18)19-16)8-10-4-2-3-5-12(10)15-13/h2-8H,1H3/b7-6+
InChIKeyJIZBMVTYOHRYBH-VOTSOKGWSA-N
XLogP2.20
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one with MolForge

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Related Compounds

(E)-4-(2-bromoindol-1-yl)but-3-en-2-one
CID 141040727
5-[(1-ethylpyrazolo[3,4-b]quinolin-3-yl)amino]-5-oxopentanoate
CID 7258209
N-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)propanamide
CID 937036
3-methyl-N-[1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]butanamide
CID 938534
(2-chloroquinolin-3-yl) acetate
CID 175423972
(E)-1-naphthalen-2-ylpent-2-ene-1,4-dione
CID 102019956
acridine;ethane
CID 123684759
2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid
CID 87945132
1-ethylpyrazolo[3,4-b]quinolin-3-amine
CID 97057381
methyl acridine-1-carboxylate
CID 54560619
methane;naphthalene;propan-2-one
CID 159038766
acridine
CID 21226281

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one?
The IUPAC name of 1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one (CID 139095629) is 1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one.
What is the SMILES notation for 1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one?
The canonical SMILES for 1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one is CC(=O)/C=C/n1oc(=O)c2cc3ccccc3nc21.
What is the InChIKey of 1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one?
The InChIKey is JIZBMVTYOHRYBH-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-9(17)6-7-16-13-11(14(18)19-16)8-10-4-2-3-5-12(10)15-13/h2-8H,1H3/b7-6+.
What are the key properties of 1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one?
1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one has a molecular weight of 254.25 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-oxobut-1-enyl]-[1,2]oxazolo[3,4-b]quinolin-3-one is sourced from PubChem (CID 139095629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).