5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one

C12H8BrClN2O2 — CID 61085785

IUPAC5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3ccc(Br)o3)cc2[nH]1
InChIInChI=1S/C12H8BrClN2O2/c13-10-4-3-9(18-10)11(14)6-1-2-7-8(5-6)16-12(17)15-7/h1-5,11H,(H2,15,16,17)
InChIKeyGXWOTSDHOQRWHP-UHFFFAOYSA-N
MW327.57 g/mol
LogP3.54
Rot. Bonds2

About 5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one

5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 61085785) has the molecular formula C12H8BrClN2O2 and a molecular weight of 327.57 g/mol. Its IUPAC name is 5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID61085785
Molecular FormulaC12H8BrClN2O2
Molecular Weight327.57 g/mol
Exact Mass325.95
IUPAC Name5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3ccc(Br)o3)cc2[nH]1
InChIInChI=1S/C12H8BrClN2O2/c13-10-4-3-9(18-10)11(14)6-1-2-7-8(5-6)16-12(17)15-7/h1-5,11H,(H2,15,16,17)
InChIKeyGXWOTSDHOQRWHP-UHFFFAOYSA-N
XLogP3.54
TPSA61.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 107980822
5-[(5-bromofuran-2-yl)-(propylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43496013
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione
CID 107964474
5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61086586
5-[amino-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43186832
5-[chloro-(2-methylfuran-3-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61085783
5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
CID 116939209
6-[(5-bromofuran-2-yl)-chloromethyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82010221
5-[bromo-(4-bromo-3-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 81295883
2-bromo-5-[(4-tert-butylphenyl)-chloromethyl]furan
CID 55199084
2-bromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]furan
CID 61081362

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one (CID 61085785) is 5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C(Cl)c3ccc(Br)o3)cc2[nH]1.
What is the InChIKey of 5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GXWOTSDHOQRWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O2/c13-10-4-3-9(18-10)11(14)6-1-2-7-8(5-6)16-12(17)15-7/h1-5,11H,(H2,15,16,17).
What are the key properties of 5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one?
5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 327.57 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 61085785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).