4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol

C15H13ClN2O3 — CID 135595533

IUPAC4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
SMILESCCc1cccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C15H13ClN2O3/c1-2-10-4-3-5-13(6-10)17-9-11-7-12(16)8-14(15(11)19)18(20)21/h3-9,19H,2H2,1H3/b17-9+
InChIKeyPARSYKFQFNRIOP-RQZCQDPDSA-N
MW304.73 g/mol
LogP4.27
Rot. Bonds4

About 4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol

4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol (PubChem CID 135595533) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
PubChem CID135595533
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
SMILESCCc1cccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C15H13ClN2O3/c1-2-10-4-3-5-13(6-10)17-9-11-7-12(16)8-14(15(11)19)18(20)21/h3-9,19H,2H2,1H3/b17-9+
InChIKeyPARSYKFQFNRIOP-RQZCQDPDSA-N
XLogP4.27
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide
CID 135758045
4-chloro-2-(naphthalen-2-yliminomethyl)-6-nitrophenol
CID 135595089
4-chloro-2-[(3-chloro-4-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595288
4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol
CID 813505
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
4-chloro-2-[(2,3-dichlorophenyl)iminomethyl]-6-nitrophenol
CID 4090365
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol
CID 135774266
dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595460
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
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-[(3-ethylphenyl)iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol (CID 135595533) is 4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol is CCc1cccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol?
The InChIKey is PARSYKFQFNRIOP-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-2-10-4-3-5-13(6-10)17-9-11-7-12(16)8-14(15(11)19)18(20)21/h3-9,19H,2H2,1H3/b17-9+.
What are the key properties of 4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol?
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol has a molecular weight of 304.73 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135595533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).