6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde

C9H5ClFNO4 — CID 171015569

IUPAC6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde
SMILESO=Cc1c(C(=O)CCl)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H5ClFNO4/c10-3-8(14)5-1-2-7(11)9(12(15)16)6(5)4-13/h1-2,4H,3H2
InChIKeyXBWWOVBNPGTXQN-UHFFFAOYSA-N
MW245.59 g/mol
LogP1.97
Rot. Bonds4

About 6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde

6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde (PubChem CID 171015569) has the molecular formula C9H5ClFNO4 and a molecular weight of 245.59 g/mol. Its IUPAC name is 6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde.

Molecular Properties

Compound Name6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde
PubChem CID171015569
Molecular FormulaC9H5ClFNO4
Molecular Weight245.59 g/mol
Exact Mass244.99
IUPAC Name6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde
SMILESO=Cc1c(C(=O)CCl)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H5ClFNO4/c10-3-8(14)5-1-2-7(11)9(12(15)16)6(5)4-13/h1-2,4H,3H2
InChIKeyXBWWOVBNPGTXQN-UHFFFAOYSA-N
XLogP1.97
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.59
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_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

4-fluoro-3-formyl-2-nitrobenzoyl chloride
CID 171014741
3-acetyl-6-fluoro-2-nitrobenzaldehyde
CID 171014526
2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone
CID 171021910
6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile
CID 171018902
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406
2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone
CID 171017263
2-bromo-1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 131414926
1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone
CID 171001633
2-chloro-1-(4-chloro-2-fluorophenyl)ethanone
CID 45081012
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 118799232
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde?
The IUPAC name of 6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde (CID 171015569) is 6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde.
What is the SMILES notation for 6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde?
The canonical SMILES for 6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde is O=Cc1c(C(=O)CCl)ccc(F)c1[N+](=O)[O-].
What is the InChIKey of 6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde?
The InChIKey is XBWWOVBNPGTXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO4/c10-3-8(14)5-1-2-7(11)9(12(15)16)6(5)4-13/h1-2,4H,3H2.
What are the key properties of 6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde?
6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde has a molecular weight of 245.59 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde is sourced from PubChem (CID 171015569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).