methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate

C14H9ClFNO4 — CID 75488454

IUPACmethyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2cc(F)cc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClFNO4/c1-21-14(18)10-2-8(5-13(6-10)17(19)20)9-3-11(15)7-12(16)4-9/h2-7H,1H3
InChIKeyQNRWDUMBJLVORG-UHFFFAOYSA-N
MW309.68 g/mol
LogP3.84
Rot. Bonds3

About methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate

methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate (PubChem CID 75488454) has the molecular formula C14H9ClFNO4 and a molecular weight of 309.68 g/mol. Its IUPAC name is methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
PubChem CID75488454
Molecular FormulaC14H9ClFNO4
Molecular Weight309.68 g/mol
Exact Mass309.02
IUPAC Namemethyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2cc(F)cc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClFNO4/c1-21-14(18)10-2-8(5-13(6-10)17(19)20)9-3-11(15)7-12(16)4-9/h2-7H,1H3
InChIKeyQNRWDUMBJLVORG-UHFFFAOYSA-N
XLogP3.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 53.84
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-(3-chloro-5-fluorophenyl)-5-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 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
1-(3,5-dichlorophenyl)-3-fluoro-5-nitrobenzene
CID 134623777
methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
CID 115512405
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate
CID 107361313
methyl 3-(3,5-dichlorophenyl)-5-methoxybenzoate
CID 75488427
methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate
CID 122358592
methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate
CID 103186711
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate (CID 75488454) is methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate is COC(=O)c1cc(-c2cc(F)cc(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate?
The InChIKey is QNRWDUMBJLVORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO4/c1-21-14(18)10-2-8(5-13(6-10)17(19)20)9-3-11(15)7-12(16)4-9/h2-7H,1H3.
What are the key properties of methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate?
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate has a molecular weight of 309.68 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate is sourced from PubChem (CID 75488454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).