5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole

C7H9ClN2O3 — CID 171054090

IUPAC5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole
SMILESCC(C)c1noc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C7H9ClN2O3/c1-4(2)6-7(10(11)12)5(3-8)13-9-6/h4H,3H2,1-2H3
InChIKeyPIKMEZFSXJFLGJ-UHFFFAOYSA-N
MW204.61 g/mol
LogP2.44
Rot. Bonds3

About 5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole

5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole (PubChem CID 171054090) has the molecular formula C7H9ClN2O3 and a molecular weight of 204.61 g/mol. Its IUPAC name is 5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole
PubChem CID171054090
Molecular FormulaC7H9ClN2O3
Molecular Weight204.61 g/mol
Exact Mass204.03
IUPAC Name5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole
SMILESCC(C)c1noc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C7H9ClN2O3/c1-4(2)6-7(10(11)12)5(3-8)13-9-6/h4H,3H2,1-2H3
InChIKeyPIKMEZFSXJFLGJ-UHFFFAOYSA-N
XLogP2.44
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 52.44
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 5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole (CID 171054090) is 5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole is CC(C)c1noc(CCl)c1[N+](=O)[O-].
What is the InChIKey of 5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole?
The InChIKey is PIKMEZFSXJFLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O3/c1-4(2)6-7(10(11)12)5(3-8)13-9-6/h4H,3H2,1-2H3.
What are the key properties of 5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole?
5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole has a molecular weight of 204.61 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-nitro-3-propan-2-yl-1,2-oxazole is sourced from PubChem (CID 171054090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).