1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine

C21H17N5O7 — CID 2317924

IUPAC1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine
SMILESCOc1ccc(/N=c2/c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n(O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H17N5O7/c1-32-16-7-3-13(4-8-16)22-21-20-18(11-15(25(28)29)12-19(20)26(30)31)24(27)23(21)14-5-9-17(33-2)10-6-14/h3-12,27H,1-2H3/b22-21-
InChIKeyKFLJKARWMRAUKT-DQRAZIAOSA-N
MW451.40 g/mol
LogP3.74
Rot. Bonds6

About 1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine

1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine (PubChem CID 2317924) has the molecular formula C21H17N5O7 and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine.

Molecular Properties

Compound Name1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine
PubChem CID2317924
Molecular FormulaC21H17N5O7
Molecular Weight451.40 g/mol
Exact Mass451.11
IUPAC Name1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine
SMILESCOc1ccc(/N=c2/c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n(O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H17N5O7/c1-32-16-7-3-13(4-8-16)22-21-20-18(11-15(25(28)29)12-19(20)26(30)31)24(27)23(21)14-5-9-17(33-2)10-6-14/h3-12,27H,1-2H3/b22-21-
InChIKeyKFLJKARWMRAUKT-DQRAZIAOSA-N
XLogP3.74
TPSA147.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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

1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol
CID 21179214
N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
CID 4779477
1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene
CID 15808495
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate
CID 10893635
[1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone
CID 101011910
1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol
CID 91899191
9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527
(2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium
CID 178047743
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine?
The IUPAC name of 1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine (CID 2317924) is 1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine.
What is the SMILES notation for 1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine?
The canonical SMILES for 1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine is COc1ccc(/N=c2/c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3n(O)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine?
The InChIKey is KFLJKARWMRAUKT-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H17N5O7/c1-32-16-7-3-13(4-8-16)22-21-20-18(11-15(25(28)29)12-19(20)26(30)31)24(27)23(21)14-5-9-17(33-2)10-6-14/h3-12,27H,1-2H3/b22-21-.
What are the key properties of 1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine?
1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine has a molecular weight of 451.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine is sourced from PubChem (CID 2317924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).