4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol

C13H8Cl2N2O3 — CID 3674821

IUPAC4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol
SMILESO=[N+]([O-])c1cc(/C=N/c2cc(Cl)ccc2O)ccc1Cl
InChIInChI=1S/C13H8Cl2N2O3/c14-9-2-4-13(18)11(6-9)16-7-8-1-3-10(15)12(5-8)17(19)20/h1-7,18H/b16-7+
InChIKeyCLURVFGXBGNBKA-FRKPEAEDSA-N
MW311.12 g/mol
LogP4.36
Rot. Bonds3

About 4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol

4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol (PubChem CID 3674821) has the molecular formula C13H8Cl2N2O3 and a molecular weight of 311.12 g/mol. Its IUPAC name is 4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol.

Molecular Properties

Compound Name4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol
PubChem CID3674821
Molecular FormulaC13H8Cl2N2O3
Molecular Weight311.12 g/mol
Exact Mass309.99
IUPAC Name4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol
SMILESO=[N+]([O-])c1cc(/C=N/c2cc(Cl)ccc2O)ccc1Cl
InChIInChI=1S/C13H8Cl2N2O3/c14-9-2-4-13(18)11(6-9)16-7-8-1-3-10(15)12(5-8)17(19)20/h1-7,18H/b16-7+
InChIKeyCLURVFGXBGNBKA-FRKPEAEDSA-N
XLogP4.36
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol?
The IUPAC name of 4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol (CID 3674821) is 4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol.
What is the SMILES notation for 4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol?
The canonical SMILES for 4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol is O=[N+]([O-])c1cc(/C=N/c2cc(Cl)ccc2O)ccc1Cl.
What is the InChIKey of 4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol?
The InChIKey is CLURVFGXBGNBKA-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H8Cl2N2O3/c14-9-2-4-13(18)11(6-9)16-7-8-1-3-10(15)12(5-8)17(19)20/h1-7,18H/b16-7+.
What are the key properties of 4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol?
4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol has a molecular weight of 311.12 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-chloro-3-nitrophenyl)methylideneamino]phenol is sourced from PubChem (CID 3674821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).