3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one

C15H17N3O4 — CID 54552519

IUPAC3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one
SMILESCCC(=O)N1CC(=CN(C)C)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H17N3O4/c1-4-14(19)17-9-10(8-16(2)3)15(20)12-7-11(18(21)22)5-6-13(12)17/h5-8H,4,9H2,1-3H3
InChIKeyZKWZWCZIEOGNPY-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.98
Rot. Bonds3

About 3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one

3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one (PubChem CID 54552519) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one.

Molecular Properties

Compound Name3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one
PubChem CID54552519
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one
SMILESCCC(=O)N1CC(=CN(C)C)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H17N3O4/c1-4-14(19)17-9-10(8-16(2)3)15(20)12-7-11(18(21)22)5-6-13(12)17/h5-8H,4,9H2,1-3H3
InChIKeyZKWZWCZIEOGNPY-UHFFFAOYSA-N
XLogP1.98
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
CID 3004938
(2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
CID 3033794
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
(3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one
CID 6372849
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280
tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate
CID 11779075
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
6-nitro-3-propanoyl-1,3-benzothiazol-2-one
CID 676684
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one?
The IUPAC name of 3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one (CID 54552519) is 3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one.
What is the SMILES notation for 3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one?
The canonical SMILES for 3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one is CCC(=O)N1CC(=CN(C)C)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one?
The InChIKey is ZKWZWCZIEOGNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-4-14(19)17-9-10(8-16(2)3)15(20)12-7-11(18(21)22)5-6-13(12)17/h5-8H,4,9H2,1-3H3.
What are the key properties of 3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one?
3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one has a molecular weight of 303.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one is sourced from PubChem (CID 54552519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).