1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate

C8H6ClFN2O5 — CID 54336079

IUPAC1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate
SMILESCC(O[N+](=O)[O-])c1ccc(F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H6ClFN2O5/c1-4(17-12(15)16)5-2-3-6(10)8(7(5)9)11(13)14/h2-4H,1H3
InChIKeyTVOFSASYXXAYFT-UHFFFAOYSA-N
MW264.60 g/mol
LogP2.66
Rot. Bonds4

About 1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate

1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate (PubChem CID 54336079) has the molecular formula C8H6ClFN2O5 and a molecular weight of 264.60 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate
PubChem CID54336079
Molecular FormulaC8H6ClFN2O5
Molecular Weight264.60 g/mol
Exact Mass263.99
IUPAC Name1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate
SMILESCC(O[N+](=O)[O-])c1ccc(F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H6ClFN2O5/c1-4(17-12(15)16)5-2-3-6(10)8(7(5)9)11(13)14/h2-4H,1H3
InChIKeyTVOFSASYXXAYFT-UHFFFAOYSA-N
XLogP2.66
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.60
LogP ≤ 52.66
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-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
4-fluoro-2-methyl-3-nitrobenzoyl chloride
CID 131056028
(2,6-dichloro-4-fluoro-3-nitrophenyl) methyl carbonate
CID 10684426
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 118799232
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid
CID 70181544
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate?
The IUPAC name of 1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate (CID 54336079) is 1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate.
What is the SMILES notation for 1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate?
The canonical SMILES for 1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate is CC(O[N+](=O)[O-])c1ccc(F)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate?
The InChIKey is TVOFSASYXXAYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN2O5/c1-4(17-12(15)16)5-2-3-6(10)8(7(5)9)11(13)14/h2-4H,1H3.
What are the key properties of 1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate?
1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate has a molecular weight of 264.60 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-3-nitrophenyl)ethyl nitrate is sourced from PubChem (CID 54336079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).