1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate

C11H8Cl2N2O4 — CID 19604416

IUPAC1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESO=C(OC(Cl)CCl)c1ccc2c(=O)[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H8Cl2N2O4/c12-4-8(13)19-10(17)5-1-2-6-7(3-5)14-11(18)15-9(6)16/h1-3,8H,4H2,(H2,14,15,16,18)
InChIKeyONRAJZHFOKUUSH-UHFFFAOYSA-N
MW303.10 g/mol
LogP1.18
Rot. Bonds3

About 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate

1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 19604416) has the molecular formula C11H8Cl2N2O4 and a molecular weight of 303.10 g/mol. Its IUPAC name is 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID19604416
Molecular FormulaC11H8Cl2N2O4
Molecular Weight303.10 g/mol
Exact Mass301.99
IUPAC Name1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESO=C(OC(Cl)CCl)c1ccc2c(=O)[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H8Cl2N2O4/c12-4-8(13)19-10(17)5-1-2-6-7(3-5)14-11(18)15-9(6)16/h1-3,8H,4H2,(H2,14,15,16,18)
InChIKeyONRAJZHFOKUUSH-UHFFFAOYSA-N
XLogP1.18
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate
CID 19604266
bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate
CID 19604286
dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate
CID 19604358
7-methoxy-1H-quinazoline-2,4-dione
CID 19604241
7-phenyl-1H-quinazoline-2,4-dione
CID 118641028
acetic acid;1H-quinazoline-2,4-dione
CID 67165558
8-fluoro-6-oxo-5H-phenanthridine-3-carbonyl chloride
CID 22727932
7-prop-2-enyl-1H-quinazoline-2,4-dione
CID 19604299
phthalic acid;1H-quinazoline-2,4-dione
CID 160781113
1-chloropropyl 4-methylbenzoate
CID 101290044
methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate
CID 175639857
methyl 2-ethyl-4-oxo-1H-quinoline-7-carboxylate
CID 126753254

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate (CID 19604416) is 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate is O=C(OC(Cl)CCl)c1ccc2c(=O)[nH]c(=O)[nH]c2c1.
What is the InChIKey of 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is ONRAJZHFOKUUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O4/c12-4-8(13)19-10(17)5-1-2-6-7(3-5)14-11(18)15-9(6)16/h1-3,8H,4H2,(H2,14,15,16,18).
What are the key properties of 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate?
1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 303.10 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 19604416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).