methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate

C14H9Cl2NO4 — CID 54792410

IUPACmethyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2NO4/c1-21-14(18)11-6-10(12(15)7-13(11)16)8-2-4-9(5-3-8)17(19)20/h2-7H,1H3
InChIKeyRUTKRAJGDKGLMB-UHFFFAOYSA-N
MW326.14 g/mol
LogP4.36
Rot. Bonds3

About methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate

methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate (PubChem CID 54792410) has the molecular formula C14H9Cl2NO4 and a molecular weight of 326.14 g/mol. Its IUPAC name is methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
PubChem CID54792410
Molecular FormulaC14H9Cl2NO4
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Namemethyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2NO4/c1-21-14(18)11-6-10(12(15)7-13(11)16)8-2-4-9(5-3-8)17(19)20/h2-7H,1H3
InChIKeyRUTKRAJGDKGLMB-UHFFFAOYSA-N
XLogP4.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate
CID 10882134
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529126

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate?
The IUPAC name of methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate (CID 54792410) is methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate.
What is the SMILES notation for methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate?
The canonical SMILES for methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate is COC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl.
What is the InChIKey of methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate?
The InChIKey is RUTKRAJGDKGLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c1-21-14(18)11-6-10(12(15)7-13(11)16)8-2-4-9(5-3-8)17(19)20/h2-7H,1H3.
What are the key properties of methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate?
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate has a molecular weight of 326.14 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate is sourced from PubChem (CID 54792410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).