2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate

C16H15N2O3- — CID 7067911

IUPAC2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate
SMILESCc1ccc(C)c(/N=C/c2cc(C)cc([N+](=O)[O-])c2[O-])c1
InChIInChI=1S/C16H16N2O3/c1-10-4-5-12(3)14(7-10)17-9-13-6-11(2)8-15(16(13)19)18(20)21/h4-9,19H,1-3H3/p-1/b17-9+
InChIKeyMSPDBHNIIXHEFV-RQZCQDPDSA-M
MW283.31 g/mol
LogP3.34
Rot. Bonds3

About 2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate

2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate (PubChem CID 7067911) has the molecular formula C16H15N2O3- and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate
PubChem CID7067911
Molecular FormulaC16H15N2O3-
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate
SMILESCc1ccc(C)c(/N=C/c2cc(C)cc([N+](=O)[O-])c2[O-])c1
InChIInChI=1S/C16H16N2O3/c1-10-4-5-12(3)14(7-10)17-9-13-6-11(2)8-15(16(13)19)18(20)21/h4-9,19H,1-3H3/p-1/b17-9+
InChIKeyMSPDBHNIIXHEFV-RQZCQDPDSA-M
XLogP3.34
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
2-[(5-methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)
CID 139055982
2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate
CID 6938461
4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837
1,4-dimethyl-2-nitrobenzene
CID 20849377
2-bromo-6-[(2,5-dimethylphenyl)iminomethyl]-4-methylphenol
CID 3639370
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
N-(2,5-dimethylphenyl)-1-[4-[(2,5-dimethylphenyl)iminomethyl]phenyl]methanimine
CID 134109201
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-methyl-2-nitrophenolate
CID 6989903
2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol
CID 791892

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate?
The IUPAC name of 2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate (CID 7067911) is 2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate?
The canonical SMILES for 2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate is Cc1ccc(C)c(/N=C/c2cc(C)cc([N+](=O)[O-])c2[O-])c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate?
The InChIKey is MSPDBHNIIXHEFV-RQZCQDPDSA-M. The full InChI is InChI=1S/C16H16N2O3/c1-10-4-5-12(3)14(7-10)17-9-13-6-11(2)8-15(16(13)19)18(20)21/h4-9,19H,1-3H3/p-1/b17-9+.
What are the key properties of 2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate?
2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate has a molecular weight of 283.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate is sourced from PubChem (CID 7067911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).