ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate

C15H10FN3O5 — CID 156640353

IUPACethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2nc3cc([N+](=O)[O-])cc(F)c3o2)ccn1
InChIInChI=1S/C15H10FN3O5/c1-2-23-15(20)12-5-8(3-4-17-12)14-18-11-7-9(19(21)22)6-10(16)13(11)24-14/h3-7H,2H2,1H3
InChIKeyHEUDFNNTWHVJTO-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.11
Rot. Bonds4

About ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate

ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate (PubChem CID 156640353) has the molecular formula C15H10FN3O5 and a molecular weight of 331.26 g/mol. Its IUPAC name is ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate
PubChem CID156640353
Molecular FormulaC15H10FN3O5
Molecular Weight331.26 g/mol
Exact Mass331.06
IUPAC Nameethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2nc3cc([N+](=O)[O-])cc(F)c3o2)ccn1
InChIInChI=1S/C15H10FN3O5/c1-2-23-15(20)12-5-8(3-4-17-12)14-18-11-7-9(19(21)22)6-10(16)13(11)24-14/h3-7H,2H2,1H3
InChIKeyHEUDFNNTWHVJTO-UHFFFAOYSA-N
XLogP3.11
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686913
ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 104842760
7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
CID 102552479
7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole
CID 95911692
ethyl 4-(4-ethoxyphenyl)pyridine-2-carboxylate
CID 162649952
prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate
CID 95911710
ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960745
ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate
CID 156640518
ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133096774
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910835
ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate
CID 70164860

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate (CID 156640353) is ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate is CCOC(=O)c1cc(-c2nc3cc([N+](=O)[O-])cc(F)c3o2)ccn1.
What is the InChIKey of ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate?
The InChIKey is HEUDFNNTWHVJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O5/c1-2-23-15(20)12-5-8(3-4-17-12)14-18-11-7-9(19(21)22)6-10(16)13(11)24-14/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate?
ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate has a molecular weight of 331.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 156640353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).