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

C10H7BrN2O4 — CID 19604286

IUPACbromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESO=C(OCBr)c1ccc2c(=O)[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H7BrN2O4/c11-4-17-9(15)5-1-2-6-7(3-5)12-10(16)13-8(6)14/h1-3H,4H2,(H2,12,13,14,16)
InChIKeyKHKAXWAZZHGORI-UHFFFAOYSA-N
MW299.08 g/mol
LogP0.73
Rot. Bonds2

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

bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 19604286) has the molecular formula C10H7BrN2O4 and a molecular weight of 299.08 g/mol. Its IUPAC name is bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namebromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID19604286
Molecular FormulaC10H7BrN2O4
Molecular Weight299.08 g/mol
Exact Mass297.96
IUPAC Namebromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESO=C(OCBr)c1ccc2c(=O)[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H7BrN2O4/c11-4-17-9(15)5-1-2-6-7(3-5)12-10(16)13-8(6)14/h1-3H,4H2,(H2,12,13,14,16)
InChIKeyKHKAXWAZZHGORI-UHFFFAOYSA-N
XLogP0.73
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate (CID 19604286) is bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate is O=C(OCBr)c1ccc2c(=O)[nH]c(=O)[nH]c2c1.
What is the InChIKey of bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is KHKAXWAZZHGORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O4/c11-4-17-9(15)5-1-2-6-7(3-5)12-10(16)13-8(6)14/h1-3H,4H2,(H2,12,13,14,16).
What are the key properties of bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate?
bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 299.08 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl 2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 19604286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).