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

C10H6Cl2N2O4 — CID 19604358

IUPACdichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate
SMILESO=C(OC(Cl)Cl)c1ccc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C10H6Cl2N2O4/c11-9(12)18-8(16)4-1-2-6-5(3-4)7(15)14-10(17)13-6/h1-3,9H,(H2,13,14,15,17)
InChIKeyISASEWVOHBPKCP-UHFFFAOYSA-N
MW289.07 g/mol
LogP1.13
Rot. Bonds2

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

dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate (PubChem CID 19604358) has the molecular formula C10H6Cl2N2O4 and a molecular weight of 289.07 g/mol. Its IUPAC name is dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate.

Molecular Properties

Compound Namedichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate
PubChem CID19604358
Molecular FormulaC10H6Cl2N2O4
Molecular Weight289.07 g/mol
Exact Mass287.97
IUPAC Namedichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate
SMILESO=C(OC(Cl)Cl)c1ccc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C10H6Cl2N2O4/c11-9(12)18-8(16)4-1-2-6-5(3-4)7(15)14-10(17)13-6/h1-3,9H,(H2,13,14,15,17)
InChIKeyISASEWVOHBPKCP-UHFFFAOYSA-N
XLogP1.13
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 51.13
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
1,2-dichloroethyl 2,4-dioxo-1H-quinazoline-7-carboxylate
CID 19604416
bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate
CID 19604286
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
6-(methylamino)-1H-quinazoline-2,4-dione
CID 89311421
4-(2,4-dioxo-1H-quinazolin-6-yl)-3,4-dihydroxybutanamide
CID 171899993
methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate
CID 11696235
3-oxobutan-2-yl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 46792554
acetic acid;1H-quinazoline-2,4-dione
CID 67165558
[(2S)-1-amino-1-oxopropan-2-yl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404453
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721

Frequently Asked Questions

What is the IUPAC name of dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate?
The IUPAC name of dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate (CID 19604358) is dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate.
What is the SMILES notation for dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate?
The canonical SMILES for dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate is O=C(OC(Cl)Cl)c1ccc2[nH]c(=O)[nH]c(=O)c2c1.
What is the InChIKey of dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate?
The InChIKey is ISASEWVOHBPKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2O4/c11-9(12)18-8(16)4-1-2-6-5(3-4)7(15)14-10(17)13-6/h1-3,9H,(H2,13,14,15,17).
What are the key properties of dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate?
dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate has a molecular weight of 289.07 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethyl 2,4-dioxo-1H-quinazoline-6-carboxylate is sourced from PubChem (CID 19604358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).