2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol

C14H9N5O5 — CID 3534071

IUPAC2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3[nH]ncc3c2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O5/c20-14-9(4-11(18(21)22)5-13(14)19(23)24)6-15-10-1-2-12-8(3-10)7-16-17-12/h1-7,20H,(H,16,17)/b15-6+
InChIKeyQLLDQSUGDVREJS-GIDUJCDVSA-N
MW327.26 g/mol
LogP2.84
Rot. Bonds4

About 2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol

2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol (PubChem CID 3534071) has the molecular formula C14H9N5O5 and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol.

Molecular Properties

Compound Name2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol
PubChem CID3534071
Molecular FormulaC14H9N5O5
Molecular Weight327.26 g/mol
Exact Mass327.06
IUPAC Name2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3[nH]ncc3c2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O5/c20-14-9(4-11(18(21)22)5-13(14)19(23)24)6-15-10-1-2-12-8(3-10)7-16-17-12/h1-7,20H,(H,16,17)/b15-6+
InChIKeyQLLDQSUGDVREJS-GIDUJCDVSA-N
XLogP2.84
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(1H-indazol-5-yliminomethyl)-4-nitrophenol
CID 3110766
2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol
CID 3116012
5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3291118
2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol
CID 135412392
4-chloro-2-(naphthalen-2-yliminomethyl)-6-nitrophenol
CID 135595089
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135629473
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol
CID 135814103
2H-phthalazin-1-one;2,4,6-trinitrophenol
CID 139073909
3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide
CID 135799783

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol?
The IUPAC name of 2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol (CID 3534071) is 2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol.
What is the SMILES notation for 2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol?
The canonical SMILES for 2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol is O=[N+]([O-])c1cc(/C=N/c2ccc3[nH]ncc3c2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol?
The InChIKey is QLLDQSUGDVREJS-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H9N5O5/c20-14-9(4-11(18(21)22)5-13(14)19(23)24)6-15-10-1-2-12-8(3-10)7-16-17-12/h1-7,20H,(H,16,17)/b15-6+.
What are the key properties of 2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol?
2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol has a molecular weight of 327.26 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol is sourced from PubChem (CID 3534071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).