4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol

C14H11N3O5 — CID 137080578

IUPAC4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol
SMILESCc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O5/c1-9-2-4-11(7-12(9)16(19)20)15-8-10-3-5-14(18)13(6-10)17(21)22/h2-8,18H,1H3/b15-8+
InChIKeyILHMSUZALTVELB-OVCLIPMQSA-N
MW301.26 g/mol
LogP3.27
Rot. Bonds4

About 4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol

4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol (PubChem CID 137080578) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol
PubChem CID137080578
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol
SMILESCc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O5/c1-9-2-4-11(7-12(9)16(19)20)15-8-10-3-5-14(18)13(6-10)17(21)22/h2-8,18H,1H3/b15-8+
InChIKeyILHMSUZALTVELB-OVCLIPMQSA-N
XLogP3.27
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.27
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'}

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Related Compounds

4-[(3,4-dimethylphenyl)iminomethyl]-2-nitrophenol
CID 137171984
4-[(3-chloro-4-methylphenyl)iminomethyl]-2-nitrophenol
CID 137100120
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 137171985
4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol
CID 135581129
4-[(3-methoxyphenyl)iminomethyl]-2-nitrophenol
CID 137080897
2-nitro-4-(quinolin-6-yliminomethyl)phenol
CID 137050517
4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-iodophenol
CID 137080518
4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-nitrophenol
CID 136704830
4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136832238
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
4-hydroxy-3-nitrobenzaldehyde
CID 18169
2-[2-hydroxy-5-[(4-nitrophenyl)methylideneamino]phenyl]-4-[(4-nitrophenyl)methylideneamino]phenol
CID 71362397

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol?
The IUPAC name of 4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol (CID 137080578) is 4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol.
What is the SMILES notation for 4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol?
The canonical SMILES for 4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol is Cc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol?
The InChIKey is ILHMSUZALTVELB-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N3O5/c1-9-2-4-11(7-12(9)16(19)20)15-8-10-3-5-14(18)13(6-10)17(21)22/h2-8,18H,1H3/b15-8+.
What are the key properties of 4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol?
4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol has a molecular weight of 301.26 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol is sourced from PubChem (CID 137080578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).