methyl 3,5-dichloro-4-nitrobenzoate

C8H5Cl2NO4 — CID 131863205

IUPACmethyl 3,5-dichloro-4-nitrobenzoate
SMILESCOC(=O)c1cc(Cl)c([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-5(9)7(11(13)14)6(10)3-4/h2-3H,1H3
InChIKeyBVNCKSISWHEPAW-UHFFFAOYSA-N
MW250.04 g/mol
LogP2.69
Rot. Bonds2

About methyl 3,5-dichloro-4-nitrobenzoate

methyl 3,5-dichloro-4-nitrobenzoate (PubChem CID 131863205) has the molecular formula C8H5Cl2NO4 and a molecular weight of 250.04 g/mol. Its IUPAC name is methyl 3,5-dichloro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3,5-dichloro-4-nitrobenzoate
PubChem CID131863205
Molecular FormulaC8H5Cl2NO4
Molecular Weight250.04 g/mol
Exact Mass248.96
IUPAC Namemethyl 3,5-dichloro-4-nitrobenzoate
SMILESCOC(=O)c1cc(Cl)c([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-5(9)7(11(13)14)6(10)3-4/h2-3H,1H3
InChIKeyBVNCKSISWHEPAW-UHFFFAOYSA-N
XLogP2.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 52.69
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 3,5-dichloro-4-nitrobenzoate 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 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate
CID 66738652
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
3,5-dichloro-4-nitrobenzamide
CID 121228420
methyl 3-amino-5-methoxy-4-nitrobenzoate
CID 171030677
ethyl 3-chloro-5-cyano-4-nitrobenzoate
CID 134651055
methyl 4-chloro-6-(difluoromethyl)-5-nitropyridine-2-carboxylate
CID 134677721
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate
CID 176811765
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dichloro-4-nitrobenzoate?
The IUPAC name of methyl 3,5-dichloro-4-nitrobenzoate (CID 131863205) is methyl 3,5-dichloro-4-nitrobenzoate.
What is the SMILES notation for methyl 3,5-dichloro-4-nitrobenzoate?
The canonical SMILES for methyl 3,5-dichloro-4-nitrobenzoate is COC(=O)c1cc(Cl)c([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of methyl 3,5-dichloro-4-nitrobenzoate?
The InChIKey is BVNCKSISWHEPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-5(9)7(11(13)14)6(10)3-4/h2-3H,1H3.
What are the key properties of methyl 3,5-dichloro-4-nitrobenzoate?
methyl 3,5-dichloro-4-nitrobenzoate has a molecular weight of 250.04 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dichloro-4-nitrobenzoate is sourced from PubChem (CID 131863205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).