4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol

C14H11ClN2O4 — CID 4089797

IUPAC4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol
SMILESCc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c(O)c1
InChIInChI=1S/C14H11ClN2O4/c1-8-2-3-11(13(18)4-8)16-7-9-5-10(15)6-12(14(9)19)17(20)21/h2-7,18-19H,1H3/b16-7+
InChIKeyMTTPHMMZHUHKNT-FRKPEAEDSA-N
MW306.71 g/mol
LogP3.72
Rot. Bonds3

About 4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol

4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol (PubChem CID 4089797) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol
PubChem CID4089797
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol
SMILESCc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c(O)c1
InChIInChI=1S/C14H11ClN2O4/c1-8-2-3-11(13(18)4-8)16-7-9-5-10(15)6-12(14(9)19)17(20)21/h2-7,18-19H,1H3/b16-7+
InChIKeyMTTPHMMZHUHKNT-FRKPEAEDSA-N
XLogP3.72
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol (CID 4089797) is 4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol is Cc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c(O)c1.
What is the InChIKey of 4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol?
The InChIKey is MTTPHMMZHUHKNT-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-8-2-3-11(13(18)4-8)16-7-9-5-10(15)6-12(14(9)19)17(20)21/h2-7,18-19H,1H3/b16-7+.
What are the key properties of 4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol?
4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol has a molecular weight of 306.71 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-hydroxy-4-methylphenyl)iminomethyl]-6-nitrophenol is sourced from PubChem (CID 4089797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).