methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate

C9H9N3O5 — CID 135730415

IUPACmethyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O5/c1-17-9(14)11-10-5-6-2-3-8(13)7(4-6)12(15)16/h2-5,13H,1H3,(H,11,14)/b10-5+
InChIKeyIZVOYHSEXFXCOD-BJMVGYQFSA-N
MW239.19 g/mol
LogP0.99
Rot. Bonds3

About methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate

methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate (PubChem CID 135730415) has the molecular formula C9H9N3O5 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
PubChem CID135730415
Molecular FormulaC9H9N3O5
Molecular Weight239.19 g/mol
Exact Mass239.05
IUPAC Namemethyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O5/c1-17-9(14)11-10-5-6-2-3-8(13)7(4-6)12(15)16/h2-5,13H,1H3,(H,11,14)/b10-5+
InChIKeyIZVOYHSEXFXCOD-BJMVGYQFSA-N
XLogP0.99
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.99
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 methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate (CID 135730415) is methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate is COC(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate?
The InChIKey is IZVOYHSEXFXCOD-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H9N3O5/c1-17-9(14)11-10-5-6-2-3-8(13)7(4-6)12(15)16/h2-5,13H,1H3,(H,11,14)/b10-5+.
What are the key properties of methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate?
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate has a molecular weight of 239.19 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate is sourced from PubChem (CID 135730415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).