(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate

C12H7ClFNO5 — CID 2418183

IUPAC(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H7ClFNO5/c13-8-2-1-3-9(14)7(8)6-19-12(16)10-4-5-11(20-10)15(17)18/h1-5H,6H2
InChIKeySYPIQEGLANIWQV-UHFFFAOYSA-N
MW299.64 g/mol
LogP3.34
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate

(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate (PubChem CID 2418183) has the molecular formula C12H7ClFNO5 and a molecular weight of 299.64 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
PubChem CID2418183
Molecular FormulaC12H7ClFNO5
Molecular Weight299.64 g/mol
Exact Mass299.00
IUPAC Name(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H7ClFNO5/c13-8-2-1-3-9(14)7(8)6-19-12(16)10-4-5-11(20-10)15(17)18/h1-5H,6H2
InChIKeySYPIQEGLANIWQV-UHFFFAOYSA-N
XLogP3.34
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.64
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2-chloro-6-fluorophenyl)-1-(5-nitrofuran-2-yl)ethanone
CID 61056056
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454834
(4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 9454837
(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
CID 2602590
thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 2375133
(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91742427
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
CID 18274690
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454791
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2375919
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619822

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate (CID 2418183) is (2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate is O=C(OCc1c(F)cccc1Cl)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate?
The InChIKey is SYPIQEGLANIWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFNO5/c13-8-2-1-3-9(14)7(8)6-19-12(16)10-4-5-11(20-10)15(17)18/h1-5H,6H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate?
(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate has a molecular weight of 299.64 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2418183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).