2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole

C11H10N2O3 — CID 177389035

IUPAC2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
SMILESCC(C)=Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H10N2O3/c1-7(2)5-11-12-9-6-8(13(14)15)3-4-10(9)16-11/h3-6H,1-2H3
InChIKeyDHTNTIMBCFBTGG-UHFFFAOYSA-N
MW218.21 g/mol
LogP3.16
Rot. Bonds2

About 2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole

2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole (PubChem CID 177389035) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
PubChem CID177389035
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
SMILESCC(C)=Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H10N2O3/c1-7(2)5-11-12-9-6-8(13(14)15)3-4-10(9)16-11/h3-6H,1-2H3
InChIKeyDHTNTIMBCFBTGG-UHFFFAOYSA-N
XLogP3.16
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole (CID 177389035) is 2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole is CC(C)=Cc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole?
The InChIKey is DHTNTIMBCFBTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7(2)5-11-12-9-6-8(13(14)15)3-4-10(9)16-11/h3-6H,1-2H3.
What are the key properties of 2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole?
2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole has a molecular weight of 218.21 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 177389035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).