ethyl 7-nitro-1,3-benzoxazole-2-carboxylate

C10H8N2O5 — CID 19994719

IUPACethyl 7-nitro-1,3-benzoxazole-2-carboxylate
SMILESCCOC(=O)c1nc2cccc([N+](=O)[O-])c2o1
InChIInChI=1S/C10H8N2O5/c1-2-16-10(13)9-11-6-4-3-5-7(12(14)15)8(6)17-9/h3-5H,2H2,1H3
InChIKeyCXVGFSLFFLCVBE-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.91
Rot. Bonds3

About ethyl 7-nitro-1,3-benzoxazole-2-carboxylate

ethyl 7-nitro-1,3-benzoxazole-2-carboxylate (PubChem CID 19994719) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is ethyl 7-nitro-1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-1,3-benzoxazole-2-carboxylate
PubChem CID19994719
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Nameethyl 7-nitro-1,3-benzoxazole-2-carboxylate
SMILESCCOC(=O)c1nc2cccc([N+](=O)[O-])c2o1
InChIInChI=1S/C10H8N2O5/c1-2-16-10(13)9-11-6-4-3-5-7(12(14)15)8(6)17-9/h3-5H,2H2,1H3
InChIKeyCXVGFSLFFLCVBE-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 7-bromo-1,3-benzoxazole-2-carboxylate
CID 130133419
1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one
CID 83859210
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 153385827
ethyl 2-chloro-8-nitroquinoline-3-carboxylate
CID 86241543
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate
CID 167448645
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate
CID 70200367
ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate
CID 7894360
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457

Frequently Asked Questions

What is the IUPAC name of ethyl 7-nitro-1,3-benzoxazole-2-carboxylate?
The IUPAC name of ethyl 7-nitro-1,3-benzoxazole-2-carboxylate (CID 19994719) is ethyl 7-nitro-1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for ethyl 7-nitro-1,3-benzoxazole-2-carboxylate?
The canonical SMILES for ethyl 7-nitro-1,3-benzoxazole-2-carboxylate is CCOC(=O)c1nc2cccc([N+](=O)[O-])c2o1.
What is the InChIKey of ethyl 7-nitro-1,3-benzoxazole-2-carboxylate?
The InChIKey is CXVGFSLFFLCVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-2-16-10(13)9-11-6-4-3-5-7(12(14)15)8(6)17-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 7-nitro-1,3-benzoxazole-2-carboxylate?
ethyl 7-nitro-1,3-benzoxazole-2-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 7-nitro-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 19994719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).