methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate

C15H12N2O5 — CID 137171985

IUPACmethyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N2O5/c1-22-15(19)11-3-5-12(6-4-11)16-9-10-2-7-14(18)13(8-10)17(20)21/h2-9,18H,1H3/b16-9+
InChIKeyAJPDUUFIRLSARN-CXUHLZMHSA-N
MW300.27 g/mol
LogP2.84
Rot. Bonds4

About methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate

methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate (PubChem CID 137171985) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
PubChem CID137171985
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Namemethyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N2O5/c1-22-15(19)11-3-5-12(6-4-11)16-9-10-2-7-14(18)13(8-10)17(20)21/h2-9,18H,1H3/b16-9+
InChIKeyAJPDUUFIRLSARN-CXUHLZMHSA-N
XLogP2.84
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
4-[(3,4-dimethylphenyl)iminomethyl]-2-nitrophenol
CID 137171984
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol
CID 137080578
methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate
CID 126127007
4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol
CID 135581129
4-[(3-methoxyphenyl)iminomethyl]-2-nitrophenol
CID 137080897
4-[(3-chloro-4-methylphenyl)iminomethyl]-2-nitrophenol
CID 137100120
4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 135573756
[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244187
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate?
The IUPAC name of methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate (CID 137171985) is methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate?
The canonical SMILES for methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate?
The InChIKey is AJPDUUFIRLSARN-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-22-15(19)11-3-5-12(6-4-11)16-9-10-2-7-14(18)13(8-10)17(20)21/h2-9,18H,1H3/b16-9+.
What are the key properties of methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate?
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate has a molecular weight of 300.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate is sourced from PubChem (CID 137171985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).