(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate

C14H9ClFNO4 — CID 16960514

IUPAC(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1F
InChIInChI=1S/C14H9ClFNO4/c1-8-2-3-9(6-12(8)16)14(18)21-13-5-4-10(17(19)20)7-11(13)15/h2-7H,1H3
InChIKeyCDMQGBJMQREWQO-UHFFFAOYSA-N
MW309.68 g/mol
LogP3.91
Rot. Bonds3

About (2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate

(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate (PubChem CID 16960514) has the molecular formula C14H9ClFNO4 and a molecular weight of 309.68 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate
PubChem CID16960514
Molecular FormulaC14H9ClFNO4
Molecular Weight309.68 g/mol
Exact Mass309.02
IUPAC Name(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1F
InChIInChI=1S/C14H9ClFNO4/c1-8-2-3-9(6-12(8)16)14(18)21-13-5-4-10(17(19)20)7-11(13)15/h2-7H,1H3
InChIKeyCDMQGBJMQREWQO-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
CID 8881570
(2-chloro-4-nitrophenyl) acetate
CID 14345185
3-fluoro-N-(2-methoxy-5-nitrophenyl)-4-methylbenzamide
CID 46615926
(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 16797085
(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
CID 19172641
1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone
CID 62909391
(2-fluorophenyl) 4-methyl-3-nitrobenzoate
CID 47098084
(2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8764407
(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8868500
(2-chloro-4-nitrophenyl) 2-(2-fluorophenoxy)acetate
CID 8881772
(2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 71904115
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate?
The IUPAC name of (2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate (CID 16960514) is (2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1F.
What is the InChIKey of (2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate?
The InChIKey is CDMQGBJMQREWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO4/c1-8-2-3-9(6-12(8)16)14(18)21-13-5-4-10(17(19)20)7-11(13)15/h2-7H,1H3.
What are the key properties of (2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate?
(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate has a molecular weight of 309.68 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 16960514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).