N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide

C14H17BrN2O4 — CID 137007109

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)C2CCOCC2)cc(Br)c1O
InChIInChI=1S/C14H17BrN2O4/c1-20-12-7-9(6-11(15)13(12)18)8-16-17-14(19)10-2-4-21-5-3-10/h6-8,10,18H,2-5H2,1H3,(H,17,19)/b16-8+
InChIKeyWTMDQIAKOPTAML-LZYBPNLTSA-N
MW357.20 g/mol
LogP2.04
Rot. Bonds4

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide (PubChem CID 137007109) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide
PubChem CID137007109
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)C2CCOCC2)cc(Br)c1O
InChIInChI=1S/C14H17BrN2O4/c1-20-12-7-9(6-11(15)13(12)18)8-16-17-14(19)10-2-4-21-5-3-10/h6-8,10,18H,2-5H2,1H3,(H,17,19)/b16-8+
InChIKeyWTMDQIAKOPTAML-LZYBPNLTSA-N
XLogP2.04
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_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-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide (CID 137007109) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide is COc1cc(/C=N/NC(=O)C2CCOCC2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide?
The InChIKey is WTMDQIAKOPTAML-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-20-12-7-9(6-11(15)13(12)18)8-16-17-14(19)10-2-4-21-5-3-10/h6-8,10,18H,2-5H2,1H3,(H,17,19)/b16-8+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide has a molecular weight of 357.20 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide is sourced from PubChem (CID 137007109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).