methyl 4-(1-fluoroethyl)-2-nitrobenzoate

C10H10FNO4 — CID 59164426

IUPACmethyl 4-(1-fluoroethyl)-2-nitrobenzoate
SMILESCOC(=O)c1ccc(C(C)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO4/c1-6(11)7-3-4-8(10(13)16-2)9(5-7)12(14)15/h3-6H,1-2H3
InChIKeyABGLWTYQWCIUAV-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.41
Rot. Bonds3

About methyl 4-(1-fluoroethyl)-2-nitrobenzoate

methyl 4-(1-fluoroethyl)-2-nitrobenzoate (PubChem CID 59164426) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is methyl 4-(1-fluoroethyl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(1-fluoroethyl)-2-nitrobenzoate
PubChem CID59164426
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Namemethyl 4-(1-fluoroethyl)-2-nitrobenzoate
SMILESCOC(=O)c1ccc(C(C)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO4/c1-6(11)7-3-4-8(10(13)16-2)9(5-7)12(14)15/h3-6H,1-2H3
InChIKeyABGLWTYQWCIUAV-UHFFFAOYSA-N
XLogP2.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.41
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

methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
methyl 6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134673227
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134673314
3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one
CID 134624903
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-fluoroethyl)-2-nitrobenzoate?
The IUPAC name of methyl 4-(1-fluoroethyl)-2-nitrobenzoate (CID 59164426) is methyl 4-(1-fluoroethyl)-2-nitrobenzoate.
What is the SMILES notation for methyl 4-(1-fluoroethyl)-2-nitrobenzoate?
The canonical SMILES for methyl 4-(1-fluoroethyl)-2-nitrobenzoate is COC(=O)c1ccc(C(C)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(1-fluoroethyl)-2-nitrobenzoate?
The InChIKey is ABGLWTYQWCIUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c1-6(11)7-3-4-8(10(13)16-2)9(5-7)12(14)15/h3-6H,1-2H3.
What are the key properties of methyl 4-(1-fluoroethyl)-2-nitrobenzoate?
methyl 4-(1-fluoroethyl)-2-nitrobenzoate has a molecular weight of 227.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-fluoroethyl)-2-nitrobenzoate is sourced from PubChem (CID 59164426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).