4-fluoro-2-methyl-3-nitrobenzoyl chloride

C8H5ClFNO3 — CID 131056028

IUPAC4-fluoro-2-methyl-3-nitrobenzoyl chloride
SMILESCc1c(C(=O)Cl)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClFNO3/c1-4-5(8(9)12)2-3-6(10)7(4)11(13)14/h2-3H,1H3
InChIKeySCUHEFDQLGDJKK-UHFFFAOYSA-N
MW217.58 g/mol
LogP2.42
Rot. Bonds2

About 4-fluoro-2-methyl-3-nitrobenzoyl chloride

4-fluoro-2-methyl-3-nitrobenzoyl chloride (PubChem CID 131056028) has the molecular formula C8H5ClFNO3 and a molecular weight of 217.58 g/mol. Its IUPAC name is 4-fluoro-2-methyl-3-nitrobenzoyl chloride.

Molecular Properties

Compound Name4-fluoro-2-methyl-3-nitrobenzoyl chloride
PubChem CID131056028
Molecular FormulaC8H5ClFNO3
Molecular Weight217.58 g/mol
Exact Mass216.99
IUPAC Name4-fluoro-2-methyl-3-nitrobenzoyl chloride
SMILESCc1c(C(=O)Cl)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClFNO3/c1-4-5(8(9)12)2-3-6(10)7(4)11(13)14/h2-3H,1H3
InChIKeySCUHEFDQLGDJKK-UHFFFAOYSA-N
XLogP2.42
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.58
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 118799232
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
4-fluoro-3-formyl-2-nitrobenzoyl chloride
CID 171014741
4-fluoro-3-methyl-2-nitrobenzamide
CID 131120224
(4-fluoro-2-methyl-3-nitrophenyl)carbamic acid
CID 174969971
2-fluoro-4-iodo-3-nitrobenzoyl chloride
CID 171013171
2-fluoro-4-nitrobenzoyl chloride
CID 10420435
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
4-fluoro-N,2-dimethyl-3-nitroaniline
CID 131053180

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-3-nitrobenzoyl chloride?
The IUPAC name of 4-fluoro-2-methyl-3-nitrobenzoyl chloride (CID 131056028) is 4-fluoro-2-methyl-3-nitrobenzoyl chloride.
What is the SMILES notation for 4-fluoro-2-methyl-3-nitrobenzoyl chloride?
The canonical SMILES for 4-fluoro-2-methyl-3-nitrobenzoyl chloride is Cc1c(C(=O)Cl)ccc(F)c1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-methyl-3-nitrobenzoyl chloride?
The InChIKey is SCUHEFDQLGDJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO3/c1-4-5(8(9)12)2-3-6(10)7(4)11(13)14/h2-3H,1H3.
What are the key properties of 4-fluoro-2-methyl-3-nitrobenzoyl chloride?
4-fluoro-2-methyl-3-nitrobenzoyl chloride has a molecular weight of 217.58 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-3-nitrobenzoyl chloride is sourced from PubChem (CID 131056028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).