1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate

C11H8Cl2N2O4 — CID 19604266

IUPAC1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate
SMILESO=C(OC(Cl)CCl)c1ccc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C11H8Cl2N2O4/c12-4-8(13)19-10(17)5-1-2-7-6(3-5)9(16)15-11(18)14-7/h1-3,8H,4H2,(H2,14,15,16,18)
InChIKeyUMFGDCXBZIXSEF-UHFFFAOYSA-N
MW303.10 g/mol
LogP1.18
Rot. Bonds3

About 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate

1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate (PubChem CID 19604266) 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-6-carboxylate.

Molecular Properties

Compound Name1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate
PubChem CID19604266
Molecular FormulaC11H8Cl2N2O4
Molecular Weight303.10 g/mol
Exact Mass301.99
IUPAC Name1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate
SMILESO=C(OC(Cl)CCl)c1ccc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C11H8Cl2N2O4/c12-4-8(13)19-10(17)5-1-2-7-6(3-5)9(16)15-11(18)14-7/h1-3,8H,4H2,(H2,14,15,16,18)
InChIKeyUMFGDCXBZIXSEF-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-7-carboxylate
CID 19604416
dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate
CID 19604358
bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate
CID 19604286
4-(2,4-dioxo-1H-quinazolin-6-yl)-3,4-dihydroxybutanamide
CID 171899993
propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 102537551
6-methoxy-1H-quinazoline-2,4-dione;hydrochloride
CID 139789837
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
6-(methylamino)-1H-quinazoline-2,4-dione
CID 89311421
1-chloropropyl 4-methylbenzoate
CID 101290044
N-[5-carbamoyl-2-[(dimethylamino)methyl]phenyl]-2,4-dioxo-1H-quinazoline-6-carboxamide
CID 166371018
5-(2-aminoacetyl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 18002813
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8892731

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate?
The IUPAC name of 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate (CID 19604266) is 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate.
What is the SMILES notation for 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate?
The canonical SMILES for 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate is O=C(OC(Cl)CCl)c1ccc2[nH]c(=O)[nH]c(=O)c2c1.
What is the InChIKey of 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate?
The InChIKey is UMFGDCXBZIXSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O4/c12-4-8(13)19-10(17)5-1-2-7-6(3-5)9(16)15-11(18)14-7/h1-3,8H,4H2,(H2,14,15,16,18).
What are the key properties of 1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-carboxylate?
1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-6-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-6-carboxylate is sourced from PubChem (CID 19604266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).