(2-fluorophenyl) 4-methyl-3-nitrobenzoate

C14H10FNO4 — CID 47098084

IUPAC(2-fluorophenyl) 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10FNO4/c1-9-6-7-10(8-12(9)16(18)19)14(17)20-13-5-3-2-4-11(13)15/h2-8H,1H3
InChIKeyZLTLXJPNHKNOBA-UHFFFAOYSA-N
MW275.24 g/mol
LogP3.26
Rot. Bonds3

About (2-fluorophenyl) 4-methyl-3-nitrobenzoate

(2-fluorophenyl) 4-methyl-3-nitrobenzoate (PubChem CID 47098084) has the molecular formula C14H10FNO4 and a molecular weight of 275.24 g/mol. Its IUPAC name is (2-fluorophenyl) 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-fluorophenyl) 4-methyl-3-nitrobenzoate
PubChem CID47098084
Molecular FormulaC14H10FNO4
Molecular Weight275.24 g/mol
Exact Mass275.06
IUPAC Name(2-fluorophenyl) 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10FNO4/c1-9-6-7-10(8-12(9)16(18)19)14(17)20-13-5-3-2-4-11(13)15/h2-8H,1H3
InChIKeyZLTLXJPNHKNOBA-UHFFFAOYSA-N
XLogP3.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 53.26
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

(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
CID 19172641
[1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate
CID 3092073
(4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate
CID 4249420
(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate
CID 55630640
[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19181385
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887168
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
2-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079905
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
CID 46794981
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 4-methyl-3-nitrobenzoate?
The IUPAC name of (2-fluorophenyl) 4-methyl-3-nitrobenzoate (CID 47098084) is (2-fluorophenyl) 4-methyl-3-nitrobenzoate.
What is the SMILES notation for (2-fluorophenyl) 4-methyl-3-nitrobenzoate?
The canonical SMILES for (2-fluorophenyl) 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)Oc2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of (2-fluorophenyl) 4-methyl-3-nitrobenzoate?
The InChIKey is ZLTLXJPNHKNOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4/c1-9-6-7-10(8-12(9)16(18)19)14(17)20-13-5-3-2-4-11(13)15/h2-8H,1H3.
What are the key properties of (2-fluorophenyl) 4-methyl-3-nitrobenzoate?
(2-fluorophenyl) 4-methyl-3-nitrobenzoate has a molecular weight of 275.24 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 47098084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).