methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate

C18H17ClN2O11 — CID 159789127

IUPACmethyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
SMILESCOC(=O)c1cc(OC)c(Cl)c([N+](=O)[O-])c1.COC(=O)c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO5.C9H9NO6/c1-15-7-4-5(9(12)16-2)3-6(8(7)10)11(13)14;1-15-7-4-5(9(12)16-2)3-6(8(7)11)10(13)14/h3-4H,1-2H3;3-4,11H,1-2H3
InChIKeyNIIDNEQMRMENAE-UHFFFAOYSA-N
MW472.79 g/mol
LogP3.14
Rot. Bonds6

About methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate

methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate (PubChem CID 159789127) has the molecular formula C18H17ClN2O11 and a molecular weight of 472.79 g/mol. Its IUPAC name is methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
PubChem CID159789127
Molecular FormulaC18H17ClN2O11
Molecular Weight472.79 g/mol
Exact Mass472.05
IUPAC Namemethyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
SMILESCOC(=O)c1cc(OC)c(Cl)c([N+](=O)[O-])c1.COC(=O)c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO5.C9H9NO6/c1-15-7-4-5(9(12)16-2)3-6(8(7)10)11(13)14;1-15-7-4-5(9(12)16-2)3-6(8(7)11)10(13)14/h3-4H,1-2H3;3-4,11H,1-2H3
InChIKeyNIIDNEQMRMENAE-UHFFFAOYSA-N
XLogP3.14
TPSA177.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.79
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 4-chloro-3-nitro-5-propylbenzoate
CID 70463699
propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate
CID 21458955
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenylpropan-1-one
CID 10924608
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016
(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
CID 21458993
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
CID 11045278
ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate
CID 153387174
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate?
The IUPAC name of methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate (CID 159789127) is methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate.
What is the SMILES notation for methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate?
The canonical SMILES for methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate is COC(=O)c1cc(OC)c(Cl)c([N+](=O)[O-])c1.COC(=O)c1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate?
The InChIKey is NIIDNEQMRMENAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5.C9H9NO6/c1-15-7-4-5(9(12)16-2)3-6(8(7)10)11(13)14;1-15-7-4-5(9(12)16-2)3-6(8(7)11)10(13)14/h3-4H,1-2H3;3-4,11H,1-2H3.
What are the key properties of methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate?
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate has a molecular weight of 472.79 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate is sourced from PubChem (CID 159789127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).