methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate

C15H15FN2O5 — CID 175231610

IUPACmethyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1c1nc2cc(F)c([N+](=O)[O-])cc2o1
InChIInChI=1S/C15H15FN2O5/c1-22-15(19)9-5-3-2-4-8(9)14-17-11-6-10(16)12(18(20)21)7-13(11)23-14/h6-9H,2-5H2,1H3
InChIKeyAHJFDBZXYWUGKG-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.32
Rot. Bonds3

About methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate

methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 175231610) has the molecular formula C15H15FN2O5 and a molecular weight of 322.29 g/mol. Its IUPAC name is methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate
PubChem CID175231610
Molecular FormulaC15H15FN2O5
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Namemethyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1c1nc2cc(F)c([N+](=O)[O-])cc2o1
InChIInChI=1S/C15H15FN2O5/c1-22-15(19)9-5-3-2-4-8(9)14-17-11-6-10(16)12(18(20)21)7-13(11)23-14/h6-9H,2-5H2,1H3
InChIKeyAHJFDBZXYWUGKG-UHFFFAOYSA-N
XLogP3.32
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate (CID 175231610) is methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate is COC(=O)C1CCCCC1c1nc2cc(F)c([N+](=O)[O-])cc2o1.
What is the InChIKey of methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is AHJFDBZXYWUGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O5/c1-22-15(19)9-5-3-2-4-8(9)14-17-11-6-10(16)12(18(20)21)7-13(11)23-14/h6-9H,2-5H2,1H3.
What are the key properties of methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate?
methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 322.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 175231610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).