4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole

C11H9ClN2O3 — CID 54887697

IUPAC4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(CCl)co2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O3/c1-7-3-2-4-9(10(7)14(15)16)11-13-8(5-12)6-17-11/h2-4,6H,5H2,1H3
InChIKeyFTYVSUKWISJJRV-UHFFFAOYSA-N
MW252.66 g/mol
LogP3.30
Rot. Bonds3

About 4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole

4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole (PubChem CID 54887697) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole
PubChem CID54887697
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(CCl)co2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O3/c1-7-3-2-4-9(10(7)14(15)16)11-13-8(5-12)6-17-11/h2-4,6H,5H2,1H3
InChIKeyFTYVSUKWISJJRV-UHFFFAOYSA-N
XLogP3.30
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole (CID 54887697) is 4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole is Cc1cccc(-c2nc(CCl)co2)c1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole?
The InChIKey is FTYVSUKWISJJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-7-3-2-4-9(10(7)14(15)16)11-13-8(5-12)6-17-11/h2-4,6H,5H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole?
4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole has a molecular weight of 252.66 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 54887697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).