2-ethyl-5,7-dinitro-1,3-benzoxazole

C9H7N3O5 — CID 154087764

IUPAC2-ethyl-5,7-dinitro-1,3-benzoxazole
SMILESCCc1nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2o1
InChIInChI=1S/C9H7N3O5/c1-2-8-10-6-3-5(11(13)14)4-7(12(15)16)9(6)17-8/h3-4H,2H2,1H3
InChIKeyIBMBDSCZJNYXPA-UHFFFAOYSA-N
MW237.17 g/mol
LogP2.21
Rot. Bonds3

About 2-ethyl-5,7-dinitro-1,3-benzoxazole

2-ethyl-5,7-dinitro-1,3-benzoxazole (PubChem CID 154087764) has the molecular formula C9H7N3O5 and a molecular weight of 237.17 g/mol. Its IUPAC name is 2-ethyl-5,7-dinitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-ethyl-5,7-dinitro-1,3-benzoxazole
PubChem CID154087764
Molecular FormulaC9H7N3O5
Molecular Weight237.17 g/mol
Exact Mass237.04
IUPAC Name2-ethyl-5,7-dinitro-1,3-benzoxazole
SMILESCCc1nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2o1
InChIInChI=1S/C9H7N3O5/c1-2-8-10-6-3-5(11(13)14)4-7(12(15)16)9(6)17-8/h3-4H,2H2,1H3
InChIKeyIBMBDSCZJNYXPA-UHFFFAOYSA-N
XLogP2.21
TPSA112.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine
CID 137332751
7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole
CID 95911692
2-bromo-6-ethyl-4-nitropyridine
CID 91102735
2-(2-chlorophenyl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673426
2,5-dichloro-7-nitro-1,3-benzoxazole
CID 137332747
2-ethyl-3,5-dinitrobenzoate
CID 23147658
7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole
CID 91673461
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673471
2-methyl-1,3,5-trinitrobenzene
CID 87172748
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730
cobalt;2,4,6-trinitrophenol
CID 88826081
CID 87277719
CID 87277719

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,7-dinitro-1,3-benzoxazole?
The IUPAC name of 2-ethyl-5,7-dinitro-1,3-benzoxazole (CID 154087764) is 2-ethyl-5,7-dinitro-1,3-benzoxazole.
What is the SMILES notation for 2-ethyl-5,7-dinitro-1,3-benzoxazole?
The canonical SMILES for 2-ethyl-5,7-dinitro-1,3-benzoxazole is CCc1nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2o1.
What is the InChIKey of 2-ethyl-5,7-dinitro-1,3-benzoxazole?
The InChIKey is IBMBDSCZJNYXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O5/c1-2-8-10-6-3-5(11(13)14)4-7(12(15)16)9(6)17-8/h3-4H,2H2,1H3.
What are the key properties of 2-ethyl-5,7-dinitro-1,3-benzoxazole?
2-ethyl-5,7-dinitro-1,3-benzoxazole has a molecular weight of 237.17 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,7-dinitro-1,3-benzoxazole is sourced from PubChem (CID 154087764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).