4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide

C17H15N7O5 — CID 135909251

IUPAC4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide
SMILES[H]/N=c1/c(/C(N)=N/N=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)nc2ccccc2n1O
InChIInChI=1S/C17H15N7O5/c1-29-13-7-9(6-12(15(13)25)24(27)28)8-20-22-16(18)14-17(19)23(26)11-5-3-2-4-10(11)21-14/h2-8,19,25-26H,1H3,(H2,18,22)/b19-17-,20-8-
InChIKeyGAOZVUKQJGWBPK-JJRMVNKTSA-N
MW397.35 g/mol
LogP1.11
Rot. Bonds5

About 4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide

4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide (PubChem CID 135909251) has the molecular formula C17H15N7O5 and a molecular weight of 397.35 g/mol. Its IUPAC name is 4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide.

Molecular Properties

Compound Name4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide
PubChem CID135909251
Molecular FormulaC17H15N7O5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide
SMILES[H]/N=c1/c(/C(N)=N/N=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)nc2ccccc2n1O
InChIInChI=1S/C17H15N7O5/c1-29-13-7-9(6-12(15(13)25)24(27)28)8-20-22-16(18)14-17(19)23(26)11-5-3-2-4-10(11)21-14/h2-8,19,25-26H,1H3,(H2,18,22)/b19-17-,20-8-
InChIKeyGAOZVUKQJGWBPK-JJRMVNKTSA-N
XLogP1.11
TPSA185.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol
CID 135618794
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197
methyl 2-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781617
2-methoxy-4-[(Z)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 136926626
2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
2-fluoro-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135583258
(5R)-3-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 135673689
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 135573756

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide?
The IUPAC name of 4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide (CID 135909251) is 4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide.
What is the SMILES notation for 4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide?
The canonical SMILES for 4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide is [H]/N=c1/c(/C(N)=N/N=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)nc2ccccc2n1O.
What is the InChIKey of 4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide?
The InChIKey is GAOZVUKQJGWBPK-JJRMVNKTSA-N. The full InChI is InChI=1S/C17H15N7O5/c1-29-13-7-9(6-12(15(13)25)24(27)28)8-20-22-16(18)14-17(19)23(26)11-5-3-2-4-10(11)21-14/h2-8,19,25-26H,1H3,(H2,18,22)/b19-17-,20-8-.
What are the key properties of 4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide?
4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide has a molecular weight of 397.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide is sourced from PubChem (CID 135909251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).