6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one

C14H12BrClN2O2 — CID 82010221

IUPAC6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Cl)c3ccc(Br)o3)ccc2NC1=O
InChIInChI=1S/C14H12BrClN2O2/c1-18-7-9-6-8(2-3-10(9)17-14(18)19)13(16)11-4-5-12(15)20-11/h2-6,13H,7H2,1H3,(H,17,19)
InChIKeyOJWVBUKTNRQBMQ-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.35
Rot. Bonds2

About 6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one

6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 82010221) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one
PubChem CID82010221
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Cl)c3ccc(Br)o3)ccc2NC1=O
InChIInChI=1S/C14H12BrClN2O2/c1-18-7-9-6-8(2-3-10(9)17-14(18)19)13(16)11-4-5-12(15)20-11/h2-6,13H,7H2,1H3,(H,17,19)
InChIKeyOJWVBUKTNRQBMQ-UHFFFAOYSA-N
XLogP4.35
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one (CID 82010221) is 6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(Cl)c3ccc(Br)o3)ccc2NC1=O.
What is the InChIKey of 6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The InChIKey is OJWVBUKTNRQBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-18-7-9-6-8(2-3-10(9)17-14(18)19)13(16)11-4-5-12(15)20-11/h2-6,13H,7H2,1H3,(H,17,19).
What are the key properties of 6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one?
6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 355.62 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 82010221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).