methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate

C16H15N3O6 — CID 135433317

IUPACmethyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate
SMILESCOC(=O)c1ccc(N/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1
InChIInChI=1S/C16H15N3O6/c1-24-14-8-13(19(22)23)7-11(15(14)20)9-17-18-12-5-3-10(4-6-12)16(21)25-2/h3-9,18,20H,1-2H3/b17-9+
InChIKeyRTTDKSVKSHMNST-RQZCQDPDSA-N
MW345.31 g/mol
LogP2.54
Rot. Bonds6

About methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate

methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate (PubChem CID 135433317) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate
PubChem CID135433317
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Namemethyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate
SMILESCOC(=O)c1ccc(N/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1
InChIInChI=1S/C16H15N3O6/c1-24-14-8-13(19(22)23)7-11(15(14)20)9-17-18-12-5-3-10(4-6-12)16(21)25-2/h3-9,18,20H,1-2H3/b17-9+
InChIKeyRTTDKSVKSHMNST-RQZCQDPDSA-N
XLogP2.54
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate?
The IUPAC name of methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate (CID 135433317) is methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate.
What is the SMILES notation for methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate?
The canonical SMILES for methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate is COC(=O)c1ccc(N/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1.
What is the InChIKey of methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate?
The InChIKey is RTTDKSVKSHMNST-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-24-14-8-13(19(22)23)7-11(15(14)20)9-17-18-12-5-3-10(4-6-12)16(21)25-2/h3-9,18,20H,1-2H3/b17-9+.
What are the key properties of methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate?
methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate has a molecular weight of 345.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]benzoate is sourced from PubChem (CID 135433317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).