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

C9H8ClNO3 — CID 131073347

IUPAC1-(2-chloro-6-nitrophenyl)propan-1-one
SMILESCCC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO3/c1-2-8(12)9-6(10)4-3-5-7(9)11(13)14/h3-5H,2H2,1H3
InChIKeyFBOVITZAIRVDRX-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.84
Rot. Bonds3

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

1-(2-chloro-6-nitrophenyl)propan-1-one (PubChem CID 131073347) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenyl)propan-1-one
PubChem CID131073347
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name1-(2-chloro-6-nitrophenyl)propan-1-one
SMILESCCC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO3/c1-2-8(12)9-6(10)4-3-5-7(9)11(13)14/h3-5H,2H2,1H3
InChIKeyFBOVITZAIRVDRX-UHFFFAOYSA-N
XLogP2.84
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-6-nitrobenzoic acid
CID 170923318
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
N-(2-chloro-6-nitrophenyl)propanamide
CID 69018595
2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131270632
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
CID 107867433
1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 115984800
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
1-(2-nitro-6-phenoxyphenyl)propan-1-one
CID 174888604
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
N-(azetidin-3-yl)-2-chloro-N-ethyl-6-nitrobenzamide
CID 66184247
3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
CID 55260612
1-chloro-2-nitrobenzene;methanol
CID 157371441

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenyl)propan-1-one?
The IUPAC name of 1-(2-chloro-6-nitrophenyl)propan-1-one (CID 131073347) is 1-(2-chloro-6-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(2-chloro-6-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(2-chloro-6-nitrophenyl)propan-1-one is CCC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-6-nitrophenyl)propan-1-one?
The InChIKey is FBOVITZAIRVDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-2-8(12)9-6(10)4-3-5-7(9)11(13)14/h3-5H,2H2,1H3.
What are the key properties of 1-(2-chloro-6-nitrophenyl)propan-1-one?
1-(2-chloro-6-nitrophenyl)propan-1-one has a molecular weight of 213.62 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenyl)propan-1-one is sourced from PubChem (CID 131073347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).