N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide

C18H22ClFN2O4 — CID 126547277

IUPACN-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CC2(CCCCCCC2)C([N+](=O)[O-])O1
InChIInChI=1S/C18H22ClFN2O4/c19-13-10-12(6-7-14(13)20)21-16(23)15-11-18(17(26-15)22(24)25)8-4-2-1-3-5-9-18/h6-7,10,15,17H,1-5,8-9,11H2,(H,21,23)
InChIKeyRJKNUUCQTDDWBV-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.54
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide (PubChem CID 126547277) has the molecular formula C18H22ClFN2O4 and a molecular weight of 384.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide
PubChem CID126547277
Molecular FormulaC18H22ClFN2O4
Molecular Weight384.84 g/mol
Exact Mass384.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CC2(CCCCCCC2)C([N+](=O)[O-])O1
InChIInChI=1S/C18H22ClFN2O4/c19-13-10-12(6-7-14(13)20)21-16(23)15-11-18(17(26-15)22(24)25)8-4-2-1-3-5-9-18/h6-7,10,15,17H,1-5,8-9,11H2,(H,21,23)
InChIKeyRJKNUUCQTDDWBV-UHFFFAOYSA-N
XLogP4.54
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide (CID 126547277) is N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C1CC2(CCCCCCC2)C([N+](=O)[O-])O1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide?
The InChIKey is RJKNUUCQTDDWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O4/c19-13-10-12(6-7-14(13)20)21-16(23)15-11-18(17(26-15)22(24)25)8-4-2-1-3-5-9-18/h6-7,10,15,17H,1-5,8-9,11H2,(H,21,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide has a molecular weight of 384.84 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-nitro-2-oxaspiro[4.7]dodecane-3-carboxamide is sourced from PubChem (CID 126547277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).