2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone

C14H9ClN2O6 — CID 122439099

IUPAC2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClN2O6/c15-12-10(16(20)21)6-9(7-11(12)17(22)23)14(19)13(18)8-4-2-1-3-5-8/h1-7,14,19H
InChIKeyNOPHATRCQQSDJT-UHFFFAOYSA-N
MW336.69 g/mol
LogP3.07
Rot. Bonds5

About 2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone

2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone (PubChem CID 122439099) has the molecular formula C14H9ClN2O6 and a molecular weight of 336.69 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone
PubChem CID122439099
Molecular FormulaC14H9ClN2O6
Molecular Weight336.69 g/mol
Exact Mass336.01
IUPAC Name2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClN2O6/c15-12-10(16(20)21)6-9(7-11(12)17(22)23)14(19)13(18)8-4-2-1-3-5-8/h1-7,14,19H
InChIKeyNOPHATRCQQSDJT-UHFFFAOYSA-N
XLogP3.07
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone (CID 122439099) is 2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone is O=C(c1ccccc1)C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone?
The InChIKey is NOPHATRCQQSDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O6/c15-12-10(16(20)21)6-9(7-11(12)17(22)23)14(19)13(18)8-4-2-1-3-5-8/h1-7,14,19H.
What are the key properties of 2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone?
2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone has a molecular weight of 336.69 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 122439099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).