dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate

C17H13ClN2O7 — CID 135595460

IUPACdimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc(C(=O)OC)c1
InChIInChI=1S/C17H13ClN2O7/c1-26-16(22)9-3-10(17(23)27-2)6-13(5-9)19-8-11-4-12(18)7-14(15(11)21)20(24)25/h3-8,21H,1-2H3/b19-8+
InChIKeyXDZWMNZPRSXSTD-UFWORHAWSA-N
MW392.75 g/mol
LogP3.28
Rot. Bonds5

About dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate (PubChem CID 135595460) has the molecular formula C17H13ClN2O7 and a molecular weight of 392.75 g/mol. Its IUPAC name is dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
PubChem CID135595460
Molecular FormulaC17H13ClN2O7
Molecular Weight392.75 g/mol
Exact Mass392.04
IUPAC Namedimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc(C(=O)OC)c1
InChIInChI=1S/C17H13ClN2O7/c1-26-16(22)9-3-10(17(23)27-2)6-13(5-9)19-8-11-4-12(18)7-14(15(11)21)20(24)25/h3-8,21H,1-2H3/b19-8+
InChIKeyXDZWMNZPRSXSTD-UFWORHAWSA-N
XLogP3.28
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.75
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
dimethyl 5-[(5-chloro-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595456
3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide
CID 135758045
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
4-chloro-2-[(3-chloro-4-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595288
4-chloro-2-(naphthalen-2-yliminomethyl)-6-nitrophenol
CID 135595089
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
4-chloro-2-nitro-6-(pyridin-3-yliminomethyl)phenol
CID 813505
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
dimethyl 5-[(2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595463

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate (CID 135595460) is dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate?
The InChIKey is XDZWMNZPRSXSTD-UFWORHAWSA-N. The full InChI is InChI=1S/C17H13ClN2O7/c1-26-16(22)9-3-10(17(23)27-2)6-13(5-9)19-8-11-4-12(18)7-14(15(11)21)20(24)25/h3-8,21H,1-2H3/b19-8+.
What are the key properties of dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate has a molecular weight of 392.75 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135595460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).