ethyl 6-nitro-1,2-benzoxazole-3-carboxylate

C10H8N2O5 — CID 66702624

IUPACethyl 6-nitro-1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C10H8N2O5/c1-2-16-10(13)9-7-4-3-6(12(14)15)5-8(7)17-11-9/h3-5H,2H2,1H3
InChIKeyIUOFIXUHTHGITL-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.91
Rot. Bonds3

About ethyl 6-nitro-1,2-benzoxazole-3-carboxylate

ethyl 6-nitro-1,2-benzoxazole-3-carboxylate (PubChem CID 66702624) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is ethyl 6-nitro-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-1,2-benzoxazole-3-carboxylate
PubChem CID66702624
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Nameethyl 6-nitro-1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C10H8N2O5/c1-2-16-10(13)9-7-4-3-6(12(14)15)5-8(7)17-11-9/h3-5H,2H2,1H3
InChIKeyIUOFIXUHTHGITL-UHFFFAOYSA-N
XLogP1.91
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.91
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

ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
(6-nitro-1,2-benzoxazol-3-yl) carbamate
CID 175184747
ethyl 5-methyl-1,2-benzoxazole-3-carboxylate
CID 118564146
ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
CID 139673192
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate
CID 164677009
ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate
CID 170986033
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
methyl 6-nitro-2,1-benzoxazole-3-carboxylate
CID 12576421
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
CID 155691162

Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-1,2-benzoxazole-3-carboxylate?
The IUPAC name of ethyl 6-nitro-1,2-benzoxazole-3-carboxylate (CID 66702624) is ethyl 6-nitro-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 6-nitro-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 6-nitro-1,2-benzoxazole-3-carboxylate is CCOC(=O)c1noc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of ethyl 6-nitro-1,2-benzoxazole-3-carboxylate?
The InChIKey is IUOFIXUHTHGITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-2-16-10(13)9-7-4-3-6(12(14)15)5-8(7)17-11-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 6-nitro-1,2-benzoxazole-3-carboxylate?
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate has a molecular weight of 236.18 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-nitro-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 66702624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).