4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate

C16H9ClN3O3- — CID 7034126

IUPAC4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccc3cccnc23)c1[O-]
InChIInChI=1S/C16H10ClN3O3/c17-12-7-11(16(21)14(8-12)20(22)23)9-19-13-5-1-3-10-4-2-6-18-15(10)13/h1-9,21H/p-1/b19-9+
InChIKeyXAXASTSLGNLXDA-DJKKODMXSA-M
MW326.72 g/mol
LogP3.62
Rot. Bonds3

About 4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate

4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate (PubChem CID 7034126) has the molecular formula C16H9ClN3O3- and a molecular weight of 326.72 g/mol. Its IUPAC name is 4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate.

Molecular Properties

Compound Name4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
PubChem CID7034126
Molecular FormulaC16H9ClN3O3-
Molecular Weight326.72 g/mol
Exact Mass326.03
IUPAC Name4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccc3cccnc23)c1[O-]
InChIInChI=1S/C16H10ClN3O3/c17-12-7-11(16(21)14(8-12)20(22)23)9-19-13-5-1-3-10-4-2-6-18-15(10)13/h1-9,21H/p-1/b19-9+
InChIKeyXAXASTSLGNLXDA-DJKKODMXSA-M
XLogP3.62
TPSA91.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-2-(quinolin-8-yliminomethyl)phenolate
CID 2223529
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2-nitro-6-[(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 3097115
4-chloro-2-nitro-6-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 135763883
4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
4-chloro-2-[(2,3-dichlorophenyl)iminomethyl]-6-nitrophenol
CID 4090365
4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate
CID 7609712
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
2-[(5-chloroquinolin-8-yl)iminomethyl]-6-nitrophenol
CID 779324
4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate
CID 139178147

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate?
The IUPAC name of 4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate (CID 7034126) is 4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate.
What is the SMILES notation for 4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate?
The canonical SMILES for 4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate is O=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccc3cccnc23)c1[O-].
What is the InChIKey of 4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate?
The InChIKey is XAXASTSLGNLXDA-DJKKODMXSA-M. The full InChI is InChI=1S/C16H10ClN3O3/c17-12-7-11(16(21)14(8-12)20(22)23)9-19-13-5-1-3-10-4-2-6-18-15(10)13/h1-9,21H/p-1/b19-9+.
What are the key properties of 4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate?
4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate has a molecular weight of 326.72 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate is sourced from PubChem (CID 7034126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).