4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol

C17H18ClN3O4 — CID 135774266

IUPAC4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol
SMILESCCN(CCO)c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C17H18ClN3O4/c1-2-20(7-8-22)15-5-3-14(4-6-15)19-11-12-9-13(18)10-16(17(12)23)21(24)25/h3-6,9-11,22-23H,2,7-8H2,1H3/b19-11+
InChIKeyXFRDYVOSNJRSFY-YBFXNURJSA-N
MW363.80 g/mol
LogP3.52
Rot. Bonds7

About 4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol

4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol (PubChem CID 135774266) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol
PubChem CID135774266
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol
SMILESCCN(CCO)c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C17H18ClN3O4/c1-2-20(7-8-22)15-5-3-14(4-6-15)19-11-12-9-13(18)10-16(17(12)23)21(24)25/h3-6,9-11,22-23H,2,7-8H2,1H3/b19-11+
InChIKeyXFRDYVOSNJRSFY-YBFXNURJSA-N
XLogP3.52
TPSA99.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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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Related Compounds

3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide
CID 135758045
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
4-chloro-2-[(3-chloro-4-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595288
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
4-chloro-2-(naphthalen-2-yliminomethyl)-6-nitrophenol
CID 135595089
1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one
CID 3695765
4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol
CID 135581129
4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol
CID 813505
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol (CID 135774266) is 4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol is CCN(CCO)c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol?
The InChIKey is XFRDYVOSNJRSFY-YBFXNURJSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-2-20(7-8-22)15-5-3-14(4-6-15)19-11-12-9-13(18)10-16(17(12)23)21(24)25/h3-6,9-11,22-23H,2,7-8H2,1H3/b19-11+.
What are the key properties of 4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol?
4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol has a molecular weight of 363.80 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135774266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).