N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide

C13H15FN2O4 — CID 178064046

IUPACN-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide
SMILESCOc1c(F)cc(NC(C)=O)c2c1CC/C(=N\O)C2O
InChIInChI=1S/C13H15FN2O4/c1-6(17)15-10-5-8(14)13(20-2)7-3-4-9(16-19)12(18)11(7)10/h5,12,18-19H,3-4H2,1-2H3,(H,15,17)/b16-9+
InChIKeyNNJOPGALGTVCFG-CXUHLZMHSA-N
MW282.27 g/mol
LogP1.60
Rot. Bonds2

About N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide

N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide (PubChem CID 178064046) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide.

Molecular Properties

Compound NameN-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide
PubChem CID178064046
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC NameN-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide
SMILESCOc1c(F)cc(NC(C)=O)c2c1CC/C(=N\O)C2O
InChIInChI=1S/C13H15FN2O4/c1-6(17)15-10-5-8(14)13(20-2)7-3-4-9(16-19)12(18)11(7)10/h5,12,18-19H,3-4H2,1-2H3,(H,15,17)/b16-9+
InChIKeyNNJOPGALGTVCFG-CXUHLZMHSA-N
XLogP1.60
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide?
The IUPAC name of N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide (CID 178064046) is N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide.
What is the SMILES notation for N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide?
The canonical SMILES for N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide is COc1c(F)cc(NC(C)=O)c2c1CC/C(=N\O)C2O.
What is the InChIKey of N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide?
The InChIKey is NNJOPGALGTVCFG-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-6(17)15-10-5-8(14)13(20-2)7-3-4-9(16-19)12(18)11(7)10/h5,12,18-19H,3-4H2,1-2H3,(H,15,17)/b16-9+.
What are the key properties of N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide?
N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide has a molecular weight of 282.27 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7E)-3-fluoro-8-hydroxy-7-hydroxyimino-4-methoxy-6,8-dihydro-5H-naphthalen-1-yl]acetamide is sourced from PubChem (CID 178064046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).