4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole

C10H7ClN2O3 — CID 65240202

IUPAC4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(-c2oncc2CCl)cc1
InChIInChI=1S/C10H7ClN2O3/c11-5-8-6-12-16-10(8)7-1-3-9(4-2-7)13(14)15/h1-4,6H,5H2
InChIKeyWDYDBTHMTFDHJK-UHFFFAOYSA-N
MW238.63 g/mol
LogP2.99
Rot. Bonds3

About 4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole

4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole (PubChem CID 65240202) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole
PubChem CID65240202
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Name4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(-c2oncc2CCl)cc1
InChIInChI=1S/C10H7ClN2O3/c11-5-8-6-12-16-10(8)7-1-3-9(4-2-7)13(14)15/h1-4,6H,5H2
InChIKeyWDYDBTHMTFDHJK-UHFFFAOYSA-N
XLogP2.99
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239538
4-bromo-5-(4-nitrophenyl)-1,2-oxazol-3-amine
CID 79555607
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde
CID 20623543
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
CID 159746972
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
2-chloro-5-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-oxazole
CID 21408768
formyl chloride;nitrobenzene;hydrate
CID 158709717
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 177437866
2-chloro-3-(chloromethyl)-5-nitropyridine
CID 172831789

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole?
The IUPAC name of 4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole (CID 65240202) is 4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole is O=[N+]([O-])c1ccc(-c2oncc2CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole?
The InChIKey is WDYDBTHMTFDHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c11-5-8-6-12-16-10(8)7-1-3-9(4-2-7)13(14)15/h1-4,6H,5H2.
What are the key properties of 4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole?
4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole has a molecular weight of 238.63 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(4-nitrophenyl)-1,2-oxazole is sourced from PubChem (CID 65240202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).