ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate

C17H17N3O5 — CID 101445569

IUPACethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2C=CC1CC(=O)C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C17H17N3O5/c1-3-25-17(23)20-12(9-8-11-6-4-5-7-13(11)20)10-14(21)15(19-18)16(22)24-2/h4-9,12H,3,10H2,1-2H3
InChIKeyGXCWLZMWHKLMON-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.85
Rot. Bonds5

About ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate

ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate (PubChem CID 101445569) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
PubChem CID101445569
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Nameethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2C=CC1CC(=O)C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C17H17N3O5/c1-3-25-17(23)20-12(9-8-11-6-4-5-7-13(11)20)10-14(21)15(19-18)16(22)24-2/h4-9,12H,3,10H2,1-2H3
InChIKeyGXCWLZMWHKLMON-UHFFFAOYSA-N
XLogP1.85
TPSA109.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate
CID 101445565
ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate
CID 10777673
benzyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-4-methyl-2H-quinoline-1-carboxylate
CID 101445575
ethyl 2-prop-2-ynyl-2H-quinoline-1-carboxylate
CID 11264981
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
methyl (2S)-2-butyl-2H-quinoline-1-carboxylate
CID 102208485
(E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid
CID 11687850
ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate
CID 101357710
diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate
CID 101357708
2-methylpropyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 141096762
ethyl (2R)-6-methyl-2-(4-methylphenyl)-2H-quinoline-1-carboxylate
CID 102220944
(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid
CID 102476884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate (CID 101445569) is ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccccc2C=CC1CC(=O)C(=[N+]=[N-])C(=O)OC.
What is the InChIKey of ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate?
The InChIKey is GXCWLZMWHKLMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-3-25-17(23)20-12(9-8-11-6-4-5-7-13(11)20)10-14(21)15(19-18)16(22)24-2/h4-9,12H,3,10H2,1-2H3.
What are the key properties of ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate?
ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate is sourced from PubChem (CID 101445569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).