ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate

C12H10Cl2N2O4 — CID 14459011

IUPACethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H10Cl2N2O4/c1-2-20-10(17)5-16-9-4-8(14)7(13)3-6(9)11(18)15-12(16)19/h3-4H,2,5H2,1H3,(H,15,18,19)
InChIKeyXBMXCCVWDVVEJU-UHFFFAOYSA-N
MW317.13 g/mol
LogP1.56
Rot. Bonds3

About ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate

ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate (PubChem CID 14459011) has the molecular formula C12H10Cl2N2O4 and a molecular weight of 317.13 g/mol. Its IUPAC name is ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate
PubChem CID14459011
Molecular FormulaC12H10Cl2N2O4
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Nameethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H10Cl2N2O4/c1-2-20-10(17)5-16-9-4-8(14)7(13)3-6(9)11(18)15-12(16)19/h3-4H,2,5H2,1H3,(H,15,18,19)
InChIKeyXBMXCCVWDVVEJU-UHFFFAOYSA-N
XLogP1.56
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate?
The IUPAC name of ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate (CID 14459011) is ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate?
The canonical SMILES for ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate is CCOC(=O)Cn1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate?
The InChIKey is XBMXCCVWDVVEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O4/c1-2-20-10(17)5-16-9-4-8(14)7(13)3-6(9)11(18)15-12(16)19/h3-4H,2,5H2,1H3,(H,15,18,19).
What are the key properties of ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate?
ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate has a molecular weight of 317.13 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,7-dichloro-2,4-dioxoquinazolin-1-yl)acetate is sourced from PubChem (CID 14459011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).