(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate

C15H12FNO4 — CID 1263208

IUPAC(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCc2ccccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FNO4/c1-10-12(6-4-8-14(10)17(19)20)15(18)21-9-11-5-2-3-7-13(11)16/h2-8H,9H2,1H3
InChIKeyIPSGJEHDJUWSGF-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.40
Rot. Bonds4

About (2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate

(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate (PubChem CID 1263208) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
PubChem CID1263208
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCc2ccccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FNO4/c1-10-12(6-4-8-14(10)17(19)20)15(18)21-9-11-5-2-3-7-13(11)16/h2-8H,9H2,1H3
InChIKeyIPSGJEHDJUWSGF-UHFFFAOYSA-N
XLogP3.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.40
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

(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084
(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7794848
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
CID 63118911
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-3-nitrobenzoate
CID 8709834
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate?
The IUPAC name of (2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate (CID 1263208) is (2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCc2ccccc2F)cccc1[N+](=O)[O-].
What is the InChIKey of (2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate?
The InChIKey is IPSGJEHDJUWSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-10-12(6-4-8-14(10)17(19)20)15(18)21-9-11-5-2-3-7-13(11)16/h2-8H,9H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate?
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate has a molecular weight of 289.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 1263208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).