2-chloro-1-(3-nitrophenyl)ethanone

C8H6ClNO3 — CID 7437

IUPAC2-chloro-1-(3-nitrophenyl)ethanone
SMILESO=C(CCl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6ClNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2
InChIKeyLBHUVZXFCGZYDL-UHFFFAOYSA-N
MW199.59 g/mol
LogP2.02
Rot. Bonds3

About 2-chloro-1-(3-nitrophenyl)ethanone

2-chloro-1-(3-nitrophenyl)ethanone (PubChem CID 7437) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 2-chloro-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-nitrophenyl)ethanone
PubChem CID7437
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name2-chloro-1-(3-nitrophenyl)ethanone
SMILESO=C(CCl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6ClNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2
InChIKeyLBHUVZXFCGZYDL-UHFFFAOYSA-N
XLogP2.02
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
3-nitrobenzoyl iodide
CID 87511250
1-(3-nitrophenyl)hexan-1-one
CID 12026868
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
CID 82101589
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-chloro-1-(3-nitrophenyl)ethanone (CID 7437) is 2-chloro-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-chloro-1-(3-nitrophenyl)ethanone is O=C(CCl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-1-(3-nitrophenyl)ethanone?
The InChIKey is LBHUVZXFCGZYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2.
What are the key properties of 2-chloro-1-(3-nitrophenyl)ethanone?
2-chloro-1-(3-nitrophenyl)ethanone has a molecular weight of 199.59 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 7437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).