3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one

C16H10Cl2N2O6 — CID 90745310

IUPAC3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one
SMILESCOc1ccccc1-c1oc(=O)n(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)c1O
InChIInChI=1S/C16H10Cl2N2O6/c1-25-13-5-3-2-4-8(13)14-15(21)19(16(22)26-14)11-6-10(18)12(20(23)24)7-9(11)17/h2-7,21H,1H3
InChIKeyXGNMXNBGRQYRFG-UHFFFAOYSA-N
MW397.17 g/mol
LogP4.03
Rot. Bonds4

About 3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one

3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one (PubChem CID 90745310) has the molecular formula C16H10Cl2N2O6 and a molecular weight of 397.17 g/mol. Its IUPAC name is 3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one
PubChem CID90745310
Molecular FormulaC16H10Cl2N2O6
Molecular Weight397.17 g/mol
Exact Mass395.99
IUPAC Name3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one
SMILESCOc1ccccc1-c1oc(=O)n(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)c1O
InChIInChI=1S/C16H10Cl2N2O6/c1-25-13-5-3-2-4-8(13)14-15(21)19(16(22)26-14)11-6-10(18)12(20(23)24)7-9(11)17/h2-7,21H,1H3
InChIKeyXGNMXNBGRQYRFG-UHFFFAOYSA-N
XLogP4.03
TPSA107.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichloro-4-nitrophenyl)-2,5-dimethylpyrrole
CID 2794917
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
4-fluoro-1-methoxy-2-(2-nitrophenyl)benzene
CID 22147723
1-(2-chloro-5-methoxy-4-nitrophenyl)piperidin-4-ol
CID 130270921
4-methoxy-2-(2-methoxyphenyl)-5-nitrobenzoic acid
CID 19604448
N-(4-chloro-2,5-dimethoxyphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1315583
N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)-2-methoxybenzamide
CID 50881821
4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 9037027
benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126187581
N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide
CID 86737751

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one?
The IUPAC name of 3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one (CID 90745310) is 3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one.
What is the SMILES notation for 3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one?
The canonical SMILES for 3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one is COc1ccccc1-c1oc(=O)n(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)c1O.
What is the InChIKey of 3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one?
The InChIKey is XGNMXNBGRQYRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O6/c1-25-13-5-3-2-4-8(13)14-15(21)19(16(22)26-14)11-6-10(18)12(20(23)24)7-9(11)17/h2-7,21H,1H3.
What are the key properties of 3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one?
3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one has a molecular weight of 397.17 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-4-nitrophenyl)-4-hydroxy-5-(2-methoxyphenyl)-1,3-oxazol-2-one is sourced from PubChem (CID 90745310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).