4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol

C17H15N5O4 — CID 135618794

IUPAC4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(C=Nn2cc(-c3ccccc3)nc2N)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15N5O4/c1-26-15-8-11(7-14(16(15)23)22(24)25)9-19-21-10-13(20-17(21)18)12-5-3-2-4-6-12/h2-10,23H,1H3,(H2,18,20)
InChIKeyWOKGKFHLTNAMPV-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.64
Rot. Bonds5

About 4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol

4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol (PubChem CID 135618794) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol
PubChem CID135618794
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(C=Nn2cc(-c3ccccc3)nc2N)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15N5O4/c1-26-15-8-11(7-14(16(15)23)22(24)25)9-19-21-10-13(20-17(21)18)12-5-3-2-4-6-12/h2-10,23H,1H3,(H2,18,20)
InChIKeyWOKGKFHLTNAMPV-UHFFFAOYSA-N
XLogP2.64
TPSA128.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol
CID 135839048
(5R)-3-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 135673689
2-methoxy-4-[(Z)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 136926626
4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine
CID 23768461
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 5350310
methyl 2-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781617
4-(4-methoxyphenyl)-1-[(Z)-(4-methoxyphenyl)methylideneamino]imidazol-2-amine
CID 5403460
3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873969
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590226
2-[2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571502
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol (CID 135618794) is 4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol is COc1cc(C=Nn2cc(-c3ccccc3)nc2N)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol?
The InChIKey is WOKGKFHLTNAMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-26-15-8-11(7-14(16(15)23)22(24)25)9-19-21-10-13(20-17(21)18)12-5-3-2-4-6-12/h2-10,23H,1H3,(H2,18,20).
What are the key properties of 4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol?
4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol has a molecular weight of 353.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 135618794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).