N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide

C15H13N3O5 — CID 135420197

IUPACN-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCOc1cc(O)ccc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O5/c1-23-14-8-13(19)7-4-11(14)9-16-17-15(20)10-2-5-12(6-3-10)18(21)22/h2-9,19H,1H3,(H,17,20)/b16-9+
InChIKeyKIXTYGMDYRDOAU-CXUHLZMHSA-N
MW315.29 g/mol
LogP2.07
Rot. Bonds5

About N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide

N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 135420197) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide
PubChem CID135420197
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC NameN-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCOc1cc(O)ccc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O5/c1-23-14-8-13(19)7-4-11(14)9-16-17-15(20)10-2-5-12(6-3-10)18(21)22/h2-9,19H,1H3,(H,17,20)/b16-9+
InChIKeyKIXTYGMDYRDOAU-CXUHLZMHSA-N
XLogP2.07
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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 N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide (CID 135420197) is N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide is COc1cc(O)ccc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is KIXTYGMDYRDOAU-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-23-14-8-13(19)7-4-11(14)9-16-17-15(20)10-2-5-12(6-3-10)18(21)22/h2-9,19H,1H3,(H,17,20)/b16-9+.
What are the key properties of N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide?
N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide has a molecular weight of 315.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-2-methoxyphenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 135420197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).