3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide

C18H18ClN3O4 — CID 135758045

IUPAC3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C18H18ClN3O4/c1-3-21(4-2)18(24)12-6-5-7-15(9-12)20-11-13-8-14(19)10-16(17(13)23)22(25)26/h5-11,23H,3-4H2,1-2H3/b20-11+
InChIKeyPRGYRHZLFZFKHZ-RGVLZGJSSA-N
MW375.81 g/mol
LogP4.19
Rot. Bonds6

About 3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide

3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide (PubChem CID 135758045) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide
PubChem CID135758045
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C18H18ClN3O4/c1-3-21(4-2)18(24)12-6-5-7-15(9-12)20-11-13-8-14(19)10-16(17(13)23)22(25)26/h5-11,23H,3-4H2,1-2H3/b20-11+
InChIKeyPRGYRHZLFZFKHZ-RGVLZGJSSA-N
XLogP4.19
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 54.19
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-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol
CID 135774266
4-chloro-2-(naphthalen-2-yliminomethyl)-6-nitrophenol
CID 135595089
dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595460
4-chloro-2-[(3-chloro-4-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595288
4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol
CID 813505
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
4-chloro-2-[(2,3-dichlorophenyl)iminomethyl]-6-nitrophenol
CID 4090365
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one
CID 3695765

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide?
The IUPAC name of 3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide (CID 135758045) is 3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide?
The InChIKey is PRGYRHZLFZFKHZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-3-21(4-2)18(24)12-6-5-7-15(9-12)20-11-13-8-14(19)10-16(17(13)23)22(25)26/h5-11,23H,3-4H2,1-2H3/b20-11+.
What are the key properties of 3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide?
3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide has a molecular weight of 375.81 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide is sourced from PubChem (CID 135758045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).