N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

C16H18N2O6 — CID 4247767

IUPACN-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2O)C2(CCCCC2)O1
InChIInChI=1S/C16H18N2O6/c19-13-8-10(18(22)23)4-5-12(13)17-15(21)11-9-14(20)24-16(11)6-2-1-3-7-16/h4-5,8,11,19H,1-3,6-7,9H2,(H,17,21)
InChIKeySCFRRCQXWVBRII-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.50
Rot. Bonds3

About N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide (PubChem CID 4247767) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
PubChem CID4247767
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC NameN-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2O)C2(CCCCC2)O1
InChIInChI=1S/C16H18N2O6/c19-13-8-10(18(22)23)4-5-12(13)17-15(21)11-9-14(20)24-16(11)6-2-1-3-7-16/h4-5,8,11,19H,1-3,6-7,9H2,(H,17,21)
InChIKeySCFRRCQXWVBRII-UHFFFAOYSA-N
XLogP2.50
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
The IUPAC name of N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide (CID 4247767) is N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide is O=C1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2O)C2(CCCCC2)O1.
What is the InChIKey of N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
The InChIKey is SCFRRCQXWVBRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c19-13-8-10(18(22)23)4-5-12(13)17-15(21)11-9-14(20)24-16(11)6-2-1-3-7-16/h4-5,8,11,19H,1-3,6-7,9H2,(H,17,21).
What are the key properties of N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide has a molecular weight of 334.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 4247767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).