methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate

C12H11F2NO5 — CID 67170971

IUPACmethyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OC2CC(F)(F)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11F2NO5/c1-19-11(16)7-2-3-10(9(4-7)15(17)18)20-8-5-12(13,14)6-8/h2-4,8H,5-6H2,1H3
InChIKeyNXACPVLNHMZGQO-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.56
Rot. Bonds4

About methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate

methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate (PubChem CID 67170971) has the molecular formula C12H11F2NO5 and a molecular weight of 287.22 g/mol. Its IUPAC name is methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate
PubChem CID67170971
Molecular FormulaC12H11F2NO5
Molecular Weight287.22 g/mol
Exact Mass287.06
IUPAC Namemethyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OC2CC(F)(F)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11F2NO5/c1-19-11(16)7-2-3-10(9(4-7)15(17)18)20-8-5-12(13,14)6-8/h2-4,8H,5-6H2,1H3
InChIKeyNXACPVLNHMZGQO-UHFFFAOYSA-N
XLogP2.56
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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methyl 3-nitro-4-prop-2-ynoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate?
The IUPAC name of methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate (CID 67170971) is methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate?
The canonical SMILES for methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate is COC(=O)c1ccc(OC2CC(F)(F)C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate?
The InChIKey is NXACPVLNHMZGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO5/c1-19-11(16)7-2-3-10(9(4-7)15(17)18)20-8-5-12(13,14)6-8/h2-4,8H,5-6H2,1H3.
What are the key properties of methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate?
methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate has a molecular weight of 287.22 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate is sourced from PubChem (CID 67170971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).