1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine

C16H14N4O4 — CID 804340

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine
SMILESCOc1cc(/C=N/c2ccc3[nH]ncc3c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H14N4O4/c1-23-15-6-11(14(20(21)22)7-16(15)24-2)8-17-12-3-4-13-10(5-12)9-18-19-13/h3-9H,1-2H3,(H,18,19)/b17-8+
InChIKeyDHMJOTDBOAITJQ-CAOOACKPSA-N
MW326.31 g/mol
LogP3.24
Rot. Bonds5

About 1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine

1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine (PubChem CID 804340) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine
PubChem CID804340
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine
SMILESCOc1cc(/C=N/c2ccc3[nH]ncc3c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H14N4O4/c1-23-15-6-11(14(20(21)22)7-16(15)24-2)8-17-12-3-4-13-10(5-12)9-18-19-13/h3-9H,1-2H3,(H,18,19)/b17-8+
InChIKeyDHMJOTDBOAITJQ-CAOOACKPSA-N
XLogP3.24
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.24
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

5,6-Dimethoxy-1H-indazole
CID 19839198
6-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-indazol-4-amine
CID 168284348
6-methoxy-5-nitro-1H-indazole
CID 15278630
N-(4,5-dimethoxy-2-nitrobenzyl)-1H-indazol-5-amine
CID 784047
3-(3,4-dimethoxyphenyl)-5-nitro-1H-indazole
CID 22479985
5-methoxy-1H-indazol-6-ol
CID 136270130
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine
CID 784342
1h-Indazole,6-(2-fluoro-4-nitrophenoxy)-
CID 58733360
2-[1-(4-fluoroanilino)ethenylamino]-N'-(1H-indazol-5-yl)-4,5-dimethoxybenzenecarboximidamide
CID 89377664
7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole
CID 166065966
6-(3-fluorophenoxy)-5-nitro-1H-indazole
CID 176385151
2-[(E)-(1H-indazol-5-ylimino)methyl]-6-methoxy-4-nitrophenol
CID 3116012

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine (CID 804340) is 1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine is COc1cc(/C=N/c2ccc3[nH]ncc3c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine?
The InChIKey is DHMJOTDBOAITJQ-CAOOACKPSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-23-15-6-11(14(20(21)22)7-16(15)24-2)8-17-12-3-4-13-10(5-12)9-18-19-13/h3-9H,1-2H3,(H,18,19)/b17-8+.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine?
1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine has a molecular weight of 326.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)-N-(1H-indazol-5-yl)methanimine is sourced from PubChem (CID 804340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).