tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate

C13H14N2O4 — CID 135396137

IUPACtert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C13H14N2O4/c1-13(2,3)19-11(17)7-5-4-6-8-9(7)10(16)15-12(18)14-8/h4-6H,1-3H3,(H2,14,15,16,18)
InChIKeyCOQFQPCJJWUORA-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.17
Rot. Bonds1

About tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate

tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate (PubChem CID 135396137) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate
PubChem CID135396137
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nametert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C13H14N2O4/c1-13(2,3)19-11(17)7-5-4-6-8-9(7)10(16)15-12(18)14-8/h4-6H,1-3H3,(H2,14,15,16,18)
InChIKeyCOQFQPCJJWUORA-UHFFFAOYSA-N
XLogP1.17
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 71111006
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tert-butyl 5-acetylnaphthalene-1-carboxylate
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3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
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ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate (CID 135396137) is tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate is CC(C)(C)OC(=O)c1cccc2[nH]c(=O)[nH]c(=O)c12.
What is the InChIKey of tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate?
The InChIKey is COQFQPCJJWUORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13(2,3)19-11(17)7-5-4-6-8-9(7)10(16)15-12(18)14-8/h4-6H,1-3H3,(H2,14,15,16,18).
What are the key properties of tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate?
tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate is sourced from PubChem (CID 135396137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).