[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate

C15H12N2O5 — CID 728085

IUPAC[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
SMILESCOc1ccccc1C=NOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O5/c1-21-14-8-3-2-5-12(14)10-16-22-15(18)11-6-4-7-13(9-11)17(19)20/h2-10H,1H3
InChIKeyMYZSOEDFOBHJNO-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.79
Rot. Bonds5

About [(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate

[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate (PubChem CID 728085) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
PubChem CID728085
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
SMILESCOc1ccccc1C=NOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O5/c1-21-14-8-3-2-5-12(14)10-16-22-15(18)11-6-4-7-13(9-11)17(19)20/h2-10H,1H3
InChIKeyMYZSOEDFOBHJNO-UHFFFAOYSA-N
XLogP2.79
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
CID 5398323
[(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate
CID 904047
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
ethane;methyl 3-nitrobenzoate
CID 166455377
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597

Frequently Asked Questions

What is the IUPAC name of [(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate?
The IUPAC name of [(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate (CID 728085) is [(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate.
What is the SMILES notation for [(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate?
The canonical SMILES for [(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate is COc1ccccc1C=NOC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate?
The InChIKey is MYZSOEDFOBHJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-21-14-8-3-2-5-12(14)10-16-22-15(18)11-6-4-7-13(9-11)17(19)20/h2-10H,1H3.
What are the key properties of [(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate?
[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate has a molecular weight of 300.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate is sourced from PubChem (CID 728085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).