5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one

C12H9BrCl2N2O2 — CID 135894584

IUPAC5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one
SMILESO=c1cc(Cl)c(-c2noc(C3CC3)c2CBr)c(Cl)[nH]1
InChIInChI=1S/C12H9BrCl2N2O2/c13-4-6-10(17-19-11(6)5-1-2-5)9-7(14)3-8(18)16-12(9)15/h3,5H,1-2,4H2,(H,16,18)
InChIKeyIDJRDKPWPUUVLL-UHFFFAOYSA-N
MW364.03 g/mol
LogP4.11
Rot. Bonds3

About 5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one

5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one (PubChem CID 135894584) has the molecular formula C12H9BrCl2N2O2 and a molecular weight of 364.03 g/mol. Its IUPAC name is 5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one
PubChem CID135894584
Molecular FormulaC12H9BrCl2N2O2
Molecular Weight364.03 g/mol
Exact Mass361.92
IUPAC Name5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one
SMILESO=c1cc(Cl)c(-c2noc(C3CC3)c2CBr)c(Cl)[nH]1
InChIInChI=1S/C12H9BrCl2N2O2/c13-4-6-10(17-19-11(6)5-1-2-5)9-7(14)3-8(18)16-12(9)15/h3,5H,1-2,4H2,(H,16,18)
InChIKeyIDJRDKPWPUUVLL-UHFFFAOYSA-N
XLogP4.11
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.03
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile
CID 164985547
4-(bromomethyl)-5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole
CID 155223675
4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-one;ethane
CID 145100715
[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid
CID 138584982
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373
2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione
CID 163217211
5-cyclopropyl-4-[(2,5-dichlorophenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 152548386
5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 146473353
3-[3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2-oxazol-5-yl]-4H-1,2,4-oxadiazol-5-one
CID 164566815
3-[2-chloro-4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 164566733
6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 175734338
6-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]hexan-1-ol
CID 138602342

Frequently Asked Questions

What is the IUPAC name of 5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one?
The IUPAC name of 5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one (CID 135894584) is 5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one?
The canonical SMILES for 5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one is O=c1cc(Cl)c(-c2noc(C3CC3)c2CBr)c(Cl)[nH]1.
What is the InChIKey of 5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one?
The InChIKey is IDJRDKPWPUUVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2N2O2/c13-4-6-10(17-19-11(6)5-1-2-5)9-7(14)3-8(18)16-12(9)15/h3,5H,1-2,4H2,(H,16,18).
What are the key properties of 5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one?
5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one has a molecular weight of 364.03 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(bromomethyl)-5-cyclopropyl-1,2-oxazol-3-yl]-4,6-dichloro-1H-pyridin-2-one is sourced from PubChem (CID 135894584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).