2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol

C13H12N4O3 — CID 135548956

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol
SMILESCc1cc(C)nc(N=Cc2ccc([N+](=O)[O-])cc2O)n1
InChIInChI=1S/C13H12N4O3/c1-8-5-9(2)16-13(15-8)14-7-10-3-4-11(17(19)20)6-12(10)18/h3-7,18H,1-2H3
InChIKeyNEZPKADMATWDEU-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.46
Rot. Bonds3

About 2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol

2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol (PubChem CID 135548956) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol
PubChem CID135548956
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol
SMILESCc1cc(C)nc(N=Cc2ccc([N+](=O)[O-])cc2O)n1
InChIInChI=1S/C13H12N4O3/c1-8-5-9(2)16-13(15-8)14-7-10-3-4-11(17(19)20)6-12(10)18/h3-7,18H,1-2H3
InChIKeyNEZPKADMATWDEU-UHFFFAOYSA-N
XLogP2.46
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.46
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

5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 136759510
4-nitro-2-(2H-tetrazol-5-yliminomethyl)phenol
CID 135776103
bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
CID 135423433
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol
CID 142621598
5-nitro-2-(2-nitroethenyl)phenol
CID 131538239
2-methyl-6-nitroquinolin-4-amine
CID 11735841
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
2-methyl-6-nitroquinoline-4-carboxamide
CID 22397065
2-[(2-amino-5-nitrophenyl)iminomethyl]phenol
CID 136877308

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol (CID 135548956) is 2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol is Cc1cc(C)nc(N=Cc2ccc([N+](=O)[O-])cc2O)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol?
The InChIKey is NEZPKADMATWDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8-5-9(2)16-13(15-8)14-7-10-3-4-11(17(19)20)6-12(10)18/h3-7,18H,1-2H3.
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol?
2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol has a molecular weight of 272.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol is sourced from PubChem (CID 135548956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).