2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol

C16H16N2O4 — CID 791892

IUPAC2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol
SMILESCOc1cc(/C=N/c2ccc(C)cc2C)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O4/c1-10-4-5-14(11(2)6-10)17-9-12-7-13(22-3)8-15(16(12)19)18(20)21/h4-9,19H,1-3H3/b17-9+
InChIKeySMSQNZRNOGJPGE-RQZCQDPDSA-N
MW300.31 g/mol
LogP3.68
Rot. Bonds4

About 2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol

2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol (PubChem CID 791892) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol
PubChem CID791892
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol
SMILESCOc1cc(/C=N/c2ccc(C)cc2C)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O4/c1-10-4-5-14(11(2)6-10)17-9-12-7-13(22-3)8-15(16(12)19)18(20)21/h4-9,19H,1-3H3/b17-9+
InChIKeySMSQNZRNOGJPGE-RQZCQDPDSA-N
XLogP3.68
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
2-[(2,4-dimethylphenyl)iminomethyl]-6-methyl-4-nitrophenol
CID 902425
2-(2,5-dimethylphenyl)-N-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 137180756
4-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-6-nitrophenol
CID 2316172
4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol
CID 135814103
2,6-bis[(2,4-dimethylphenyl)iminomethyl]-4-methylphenol
CID 137266730
4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 793810
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea
CID 5219276
2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 5090745
2-[(4-methoxy-2-nitrophenyl)iminomethyl]-4-nitrophenol
CID 4595228
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol?
The IUPAC name of 2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol (CID 791892) is 2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol?
The canonical SMILES for 2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol is COc1cc(/C=N/c2ccc(C)cc2C)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol?
The InChIKey is SMSQNZRNOGJPGE-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-4-5-14(11(2)6-10)17-9-12-7-13(22-3)8-15(16(12)19)18(20)21/h4-9,19H,1-3H3/b17-9+.
What are the key properties of 2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol?
2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol has a molecular weight of 300.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol is sourced from PubChem (CID 791892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).