2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol

C18H19N3O5 — CID 135799655

IUPAC2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol
SMILESCOc1c(O)ccc(/C=N/c2ccc(N3CCOCC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-25-18-16(22)7-2-13(17(18)21(23)24)12-19-14-3-5-15(6-4-14)20-8-10-26-11-9-20/h2-7,12,22H,8-11H2,1H3/b19-12+
InChIKeyHQDBYMNSVIRQJZ-XDHOZWIPSA-N
MW357.37 g/mol
LogP2.90
Rot. Bonds5

About 2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol

2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol (PubChem CID 135799655) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol.

Molecular Properties

Compound Name2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol
PubChem CID135799655
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol
SMILESCOc1c(O)ccc(/C=N/c2ccc(N3CCOCC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-25-18-16(22)7-2-13(17(18)21(23)24)12-19-14-3-5-15(6-4-14)20-8-10-26-11-9-20/h2-7,12,22H,8-11H2,1H3/b19-12+
InChIKeyHQDBYMNSVIRQJZ-XDHOZWIPSA-N
XLogP2.90
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol?
The IUPAC name of 2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol (CID 135799655) is 2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol.
What is the SMILES notation for 2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol?
The canonical SMILES for 2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol is COc1c(O)ccc(/C=N/c2ccc(N3CCOCC3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol?
The InChIKey is HQDBYMNSVIRQJZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-25-18-16(22)7-2-13(17(18)21(23)24)12-19-14-3-5-15(6-4-14)20-8-10-26-11-9-20/h2-7,12,22H,8-11H2,1H3/b19-12+.
What are the key properties of 2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol?
2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol has a molecular weight of 357.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol is sourced from PubChem (CID 135799655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).