(5-fluoro-2-nitrophenyl) 2-methylpentanoate

C12H14FNO4 — CID 75981586

IUPAC(5-fluoro-2-nitrophenyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO4/c1-3-4-8(2)12(15)18-11-7-9(13)5-6-10(11)14(16)17/h5-8H,3-4H2,1-2H3
InChIKeyOBFHXPJBMRPIDT-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.08
Rot. Bonds5

About (5-fluoro-2-nitrophenyl) 2-methylpentanoate

(5-fluoro-2-nitrophenyl) 2-methylpentanoate (PubChem CID 75981586) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 2-methylpentanoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 2-methylpentanoate
PubChem CID75981586
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name(5-fluoro-2-nitrophenyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO4/c1-3-4-8(2)12(15)18-11-7-9(13)5-6-10(11)14(16)17/h5-8H,3-4H2,1-2H3
InChIKeyOBFHXPJBMRPIDT-UHFFFAOYSA-N
XLogP3.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.08
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

ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
(4-hydroxy-3-nitrophenyl) 2-methylpentanoate
CID 134497741
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
2-(5-fluoro-2-nitrophenoxy)hexanoic acid
CID 113373448
1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008
2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene
CID 65011554
(5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
CID 72685770
2-(5-fluoro-2-nitrophenoxy)propanehydrazide
CID 63574593
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 78911810
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 2-methylpentanoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 2-methylpentanoate (CID 75981586) is (5-fluoro-2-nitrophenyl) 2-methylpentanoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 2-methylpentanoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 2-methylpentanoate is CCCC(C)C(=O)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (5-fluoro-2-nitrophenyl) 2-methylpentanoate?
The InChIKey is OBFHXPJBMRPIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-3-4-8(2)12(15)18-11-7-9(13)5-6-10(11)14(16)17/h5-8H,3-4H2,1-2H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 2-methylpentanoate?
(5-fluoro-2-nitrophenyl) 2-methylpentanoate has a molecular weight of 255.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 2-methylpentanoate is sourced from PubChem (CID 75981586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).