methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate

C21H17N3O4 — CID 101445565

IUPACmethyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC1C=Cc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C21H17N3O4/c1-28-21(27)19(23-22)18(25)13-16-12-11-14-7-5-6-10-17(14)24(16)20(26)15-8-3-2-4-9-15/h2-12,16H,13H2,1H3
InChIKeyGNRIXLPNCOATQB-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.53
Rot. Bonds5

About methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate

methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate (PubChem CID 101445565) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate
PubChem CID101445565
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Namemethyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC1C=Cc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C21H17N3O4/c1-28-21(27)19(23-22)18(25)13-16-12-11-14-7-5-6-10-17(14)24(16)20(26)15-8-3-2-4-9-15/h2-12,16H,13H2,1H3
InChIKeyGNRIXLPNCOATQB-UHFFFAOYSA-N
XLogP2.53
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate with MolForge

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Related Compounds

ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
CID 101445569
(E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid
CID 11687850
benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate
CID 101445575
methyl (2S)-2-butyl-2H-quinoline-1-carboxylate
CID 102208485
methyl 3-[[2-(1-benzoyl-4-ethenyl-2,3-dihydroindol-3-yl)acetyl]-methylamino]-2-diazo-3-oxopropanoate
CID 85154174
ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate
CID 10777673
1-(4-fluorobenzoyl)-2H-quinoline-2-carboxylic acid
CID 21219139
ethyl 2-prop-2-ynyl-2H-quinoline-1-carboxylate
CID 11264981
(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid
CID 102476884
4-diazo-5-methoxy-3,5-dioxopentanoic acid
CID 137256579
benzo[b][1]benzazepin-11-yl(phenyl)methanone
CID 571066
imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium
CID 6331943

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate?
The IUPAC name of methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate (CID 101445565) is methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate.
What is the SMILES notation for methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate?
The canonical SMILES for methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate is COC(=O)C(=[N+]=[N-])C(=O)CC1C=Cc2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate?
The InChIKey is GNRIXLPNCOATQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-28-21(27)19(23-22)18(25)13-16-12-11-14-7-5-6-10-17(14)24(16)20(26)15-8-3-2-4-9-15/h2-12,16H,13H2,1H3.
What are the key properties of methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate?
methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate has a molecular weight of 375.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate is sourced from PubChem (CID 101445565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).