methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate

C16H14N2O5 — CID 4230242

IUPACmethyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C16H14N2O5/c1-10-7-12(15(19)14(8-10)18(21)22)9-17-13-5-3-11(4-6-13)16(20)23-2/h3-9,19H,1-2H3/b17-9+
InChIKeyNQTMOYIHCDAZAM-RQZCQDPDSA-N
MW314.30 g/mol
LogP3.15
Rot. Bonds4

About methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate

methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate (PubChem CID 4230242) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
PubChem CID4230242
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C16H14N2O5/c1-10-7-12(15(19)14(8-10)18(21)22)9-17-13-5-3-11(4-6-13)16(20)23-2/h3-9,19H,1-2H3/b17-9+
InChIKeyNQTMOYIHCDAZAM-RQZCQDPDSA-N
XLogP3.15
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.15
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-[(2-hydroxy-5-methyl-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

butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 3682164
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595460
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 137171985
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
methyl 4-[(2,4-dihydroxyphenyl)methylideneamino]benzoate
CID 623233
ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate
CID 4095582
2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172966
2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol
CID 1421237

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate?
The IUPAC name of methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate (CID 4230242) is methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate?
The canonical SMILES for methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate?
The InChIKey is NQTMOYIHCDAZAM-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-10-7-12(15(19)14(8-10)18(21)22)9-17-13-5-3-11(4-6-13)16(20)23-2/h3-9,19H,1-2H3/b17-9+.
What are the key properties of methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate?
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate has a molecular weight of 314.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate is sourced from PubChem (CID 4230242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).