1-(2-chloro-6-nitrophenoxy)propan-2-one

C9H8ClNO4 — CID 103764387

IUPAC1-(2-chloro-6-nitrophenoxy)propan-2-one
SMILESCC(=O)COc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-6(12)5-15-9-7(10)3-2-4-8(9)11(13)14/h2-4H,5H2,1H3
InChIKeyMZNHLPCQGCBXLQ-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.22
Rot. Bonds4

About 1-(2-chloro-6-nitrophenoxy)propan-2-one

1-(2-chloro-6-nitrophenoxy)propan-2-one (PubChem CID 103764387) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenoxy)propan-2-one.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenoxy)propan-2-one
PubChem CID103764387
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name1-(2-chloro-6-nitrophenoxy)propan-2-one
SMILESCC(=O)COc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-6(12)5-15-9-7(10)3-2-4-8(9)11(13)14/h2-4H,5H2,1H3
InChIKeyMZNHLPCQGCBXLQ-UHFFFAOYSA-N
XLogP2.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.22
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'}

Analyze 1-(2-chloro-6-nitrophenoxy)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-6-nitrophenoxy)-3-methylpentan-2-one
CID 103864101
1-(3-chloro-2-fluoro-6-nitrophenoxy)propan-2-one
CID 13188586
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
2-(2-chloro-6-nitrophenoxy)-1-(5-ethylthiophen-2-yl)ethanone
CID 103764386
2-(2-chloro-6-nitrophenoxy)-1-(3-chlorophenyl)ethanone
CID 103764433
2-(2-chloro-6-nitrophenoxy)ethanimidamide
CID 107717032
3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
CID 103931748
2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
CID 107718459
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(methylamino)butanamide
CID 107718608
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenoxy)propan-2-one?
The IUPAC name of 1-(2-chloro-6-nitrophenoxy)propan-2-one (CID 103764387) is 1-(2-chloro-6-nitrophenoxy)propan-2-one.
What is the SMILES notation for 1-(2-chloro-6-nitrophenoxy)propan-2-one?
The canonical SMILES for 1-(2-chloro-6-nitrophenoxy)propan-2-one is CC(=O)COc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-6-nitrophenoxy)propan-2-one?
The InChIKey is MZNHLPCQGCBXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-6(12)5-15-9-7(10)3-2-4-8(9)11(13)14/h2-4H,5H2,1H3.
What are the key properties of 1-(2-chloro-6-nitrophenoxy)propan-2-one?
1-(2-chloro-6-nitrophenoxy)propan-2-one has a molecular weight of 229.62 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenoxy)propan-2-one is sourced from PubChem (CID 103764387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).