(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate

C14H8Cl2FNO4 — CID 2602590

IUPAC(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8Cl2FNO4/c15-8-4-5-13(18(20)21)9(6-8)14(19)22-7-10-11(16)2-1-3-12(10)17/h1-6H,7H2
InChIKeyQNCPMQYNVFOZCE-UHFFFAOYSA-N
MW344.12 g/mol
LogP4.40
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate

(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate (PubChem CID 2602590) has the molecular formula C14H8Cl2FNO4 and a molecular weight of 344.12 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
PubChem CID2602590
Molecular FormulaC14H8Cl2FNO4
Molecular Weight344.12 g/mol
Exact Mass342.98
IUPAC Name(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8Cl2FNO4/c15-8-4-5-13(18(20)21)9(6-8)14(19)22-7-10-11(16)2-1-3-12(10)17/h1-6H,7H2
InChIKeyQNCPMQYNVFOZCE-UHFFFAOYSA-N
XLogP4.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.12
LogP ≤ 54.40
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'}

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Related Compounds

5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18079967
(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
CID 18274690
(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2418183
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991
(2-chloro-6-fluorophenyl)methyl naphthalene-1-carboxylate
CID 954125
(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91742427
[3-[(2-chloro-6-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 62116426
(2-chloro-6-fluorophenyl)methyl 2-benzoylbenzoate
CID 1294400
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18112157
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate
CID 18165757
hexyl 5-chloro-2-nitrobenzoate
CID 55258684

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate (CID 2602590) is (2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate is O=C(OCc1c(F)cccc1Cl)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate?
The InChIKey is QNCPMQYNVFOZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FNO4/c15-8-4-5-13(18(20)21)9(6-8)14(19)22-7-10-11(16)2-1-3-12(10)17/h1-6H,7H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate?
(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate has a molecular weight of 344.12 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2602590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).