4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol

C12H8ClN3O3 — CID 813505

IUPAC4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccnc2)c1O
InChIInChI=1S/C12H8ClN3O3/c13-9-4-8(12(17)11(5-9)16(18)19)6-15-10-2-1-3-14-7-10/h1-7,17H/b15-6+
InChIKeyFZJGBHCGLJTWFR-GIDUJCDVSA-N
MW277.67 g/mol
LogP3.10
Rot. Bonds3

About 4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol

4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol (PubChem CID 813505) has the molecular formula C12H8ClN3O3 and a molecular weight of 277.67 g/mol. Its IUPAC name is 4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol
PubChem CID813505
Molecular FormulaC12H8ClN3O3
Molecular Weight277.67 g/mol
Exact Mass277.03
IUPAC Name4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccnc2)c1O
InChIInChI=1S/C12H8ClN3O3/c13-9-4-8(12(17)11(5-9)16(18)19)6-15-10-2-1-3-14-7-10/h1-7,17H/b15-6+
InChIKeyFZJGBHCGLJTWFR-GIDUJCDVSA-N
XLogP3.10
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 53.10
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-chloro-2-(naphthalen-2-yliminomethyl)-6-nitrophenol
CID 135595089
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
4-chloro-2-[(3-chloro-4-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595288
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
4-chloro-2-[(2,3-dichlorophenyl)iminomethyl]-6-nitrophenol
CID 4090365
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide
CID 135758045
1-(2-chloro-6-nitrophenyl)-N-pyridin-3-ylmethanimine
CID 169152049
1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine
CID 121379347
2,4-dichloro-6-[(4-chloro-3-nitrophenyl)iminomethyl]phenol
CID 631330
dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595460
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol?
The IUPAC name of 4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol (CID 813505) is 4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol.
What is the SMILES notation for 4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol?
The canonical SMILES for 4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol is O=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccnc2)c1O.
What is the InChIKey of 4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol?
The InChIKey is FZJGBHCGLJTWFR-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H8ClN3O3/c13-9-4-8(12(17)11(5-9)16(18)19)6-15-10-2-1-3-14-7-10/h1-7,17H/b15-6+.
What are the key properties of 4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol?
4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol has a molecular weight of 277.67 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol is sourced from PubChem (CID 813505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).