2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol

C14H12N4O6 — CID 136750024

IUPAC2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2N)c1O
InChIInChI=1S/C14H12N4O6/c1-24-13-4-2-3-8(14(13)19)7-16-10-6-12(18(22)23)11(17(20)21)5-9(10)15/h2-7,19H,15H2,1H3/b16-7+
InChIKeyRXPFIEAKCZOSHH-FRKPEAEDSA-N
MW332.27 g/mol
LogP2.55
Rot. Bonds5

About 2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol

2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol (PubChem CID 136750024) has the molecular formula C14H12N4O6 and a molecular weight of 332.27 g/mol. Its IUPAC name is 2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol
PubChem CID136750024
Molecular FormulaC14H12N4O6
Molecular Weight332.27 g/mol
Exact Mass332.08
IUPAC Name2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2N)c1O
InChIInChI=1S/C14H12N4O6/c1-24-13-4-2-3-8(14(13)19)7-16-10-6-12(18(22)23)11(17(20)21)5-9(10)15/h2-7,19H,15H2,1H3/b16-7+
InChIKeyRXPFIEAKCZOSHH-FRKPEAEDSA-N
XLogP2.55
TPSA154.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol
CID 135595493
2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 135595546
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
CID 135657427
2-[(3,5-difluorophenyl)iminomethyl]-6-methoxyphenol
CID 135657433
2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-methoxyphenol
CID 135596113
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 3272383
3-[(2-amino-4,5-dimethylphenyl)iminomethyl]benzene-1,2-diol
CID 136863722
4-(dimethylamino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 135927147
2-methoxy-6-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135458786
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol
CID 3111549

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol (CID 136750024) is 2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2N)c1O.
What is the InChIKey of 2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol?
The InChIKey is RXPFIEAKCZOSHH-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H12N4O6/c1-24-13-4-2-3-8(14(13)19)7-16-10-6-12(18(22)23)11(17(20)21)5-9(10)15/h2-7,19H,15H2,1H3/b16-7+.
What are the key properties of 2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol?
2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol has a molecular weight of 332.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 136750024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).