tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate

C14H15N3O4 — CID 141464957

IUPACtert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate
SMILESCC1=CC=C2C(C(=O)C(=O)N2C(=O)OC(C)(C)C)C1=[N+]=[N-]
InChIInChI=1S/C14H15N3O4/c1-7-5-6-8-9(10(7)16-15)11(18)12(19)17(8)13(20)21-14(2,3)4/h5-6,9H,1-4H3
InChIKeyUFIZBRGJXADOBH-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.46
Rot. Bonds

About tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate

tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate (PubChem CID 141464957) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate
PubChem CID141464957
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nametert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate
SMILESCC1=CC=C2C(C(=O)C(=O)N2C(=O)OC(C)(C)C)C1=[N+]=[N-]
InChIInChI=1S/C14H15N3O4/c1-7-5-6-8-9(10(7)16-15)11(18)12(19)17(8)13(20)21-14(2,3)4/h5-6,9H,1-4H3
InChIKeyUFIZBRGJXADOBH-UHFFFAOYSA-N
XLogP1.46
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate
CID 166899485
ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate
CID 132917512
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 169410158
tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate
CID 172993655
tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate
CID 139259427
ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 90450659
tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
CID 155819641
tert-butyl 9H-acridine-10-carboxylate
CID 102499784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate?
The IUPAC name of tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate (CID 141464957) is tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate is CC1=CC=C2C(C(=O)C(=O)N2C(=O)OC(C)(C)C)C1=[N+]=[N-].
What is the InChIKey of tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate?
The InChIKey is UFIZBRGJXADOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-7-5-6-8-9(10(7)16-15)11(18)12(19)17(8)13(20)21-14(2,3)4/h5-6,9H,1-4H3.
What are the key properties of tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate?
tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-diazo-5-methyl-2,3-dioxo-3aH-indole-1-carboxylate is sourced from PubChem (CID 141464957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).