(3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione

C15H17BrN2O2 — CID 89453847

IUPAC(3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione
SMILESCC(C)N1C(=O)/C(=C\N(C)C)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C15H17BrN2O2/c1-9(2)18-13-7-10(16)5-6-11(13)14(19)12(15(18)20)8-17(3)4/h5-9H,1-4H3/b12-8-
InChIKeyAWPDRGKUKWDYII-WQLSENKSSA-N
MW337.22 g/mol
LogP2.83
Rot. Bonds2

About (3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione

(3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione (PubChem CID 89453847) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is (3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione.

Molecular Properties

Compound Name(3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione
PubChem CID89453847
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name(3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione
SMILESCC(C)N1C(=O)/C(=C\N(C)C)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C15H17BrN2O2/c1-9(2)18-13-7-10(16)5-6-11(13)14(19)12(15(18)20)8-17(3)4/h5-9H,1-4H3/b12-8-
InChIKeyAWPDRGKUKWDYII-WQLSENKSSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione?
The IUPAC name of (3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione (CID 89453847) is (3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione.
What is the SMILES notation for (3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione?
The canonical SMILES for (3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione is CC(C)N1C(=O)/C(=C\N(C)C)C(=O)c2ccc(Br)cc21.
What is the InChIKey of (3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione?
The InChIKey is AWPDRGKUKWDYII-WQLSENKSSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9(2)18-13-7-10(16)5-6-11(13)14(19)12(15(18)20)8-17(3)4/h5-9H,1-4H3/b12-8-.
What are the key properties of (3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione?
(3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione has a molecular weight of 337.22 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione is sourced from PubChem (CID 89453847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).