1-(4-chloro-2-nitrophenyl)ethanone

C8H6ClNO3 — CID 12643796

IUPAC1-(4-chloro-2-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3
InChIKeyPUUYGMZERWRIDS-UHFFFAOYSA-N
MW199.59 g/mol
LogP2.45
Rot. Bonds2

About 1-(4-chloro-2-nitrophenyl)ethanone

1-(4-chloro-2-nitrophenyl)ethanone (PubChem CID 12643796) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)ethanone
PubChem CID12643796
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name1-(4-chloro-2-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3
InChIKeyPUUYGMZERWRIDS-UHFFFAOYSA-N
XLogP2.45
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)ethanone?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)ethanone (CID 12643796) is 1-(4-chloro-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)ethanone is CC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)ethanone?
The InChIKey is PUUYGMZERWRIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)ethanone?
1-(4-chloro-2-nitrophenyl)ethanone has a molecular weight of 199.59 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)ethanone is sourced from PubChem (CID 12643796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).