chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury

C12H16ClHgNO3 — CID 15156658

IUPACchloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury
SMILESCC(C)c1ccc(C(O)CC[Hg]Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16NO3.ClH.Hg/c1-4-12(14)10-6-5-9(8(2)3)7-11(10)13(15)16;;/h5-8,12,14H,1,4H2,2-3H3;1H;/q;;+1/p-1
InChIKeyDYZJYLBWLHXTEF-UHFFFAOYSA-M
MW458.31 g/mol
LogP3.80
Rot. Bonds6

About chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury

chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury (PubChem CID 15156658) has the molecular formula C12H16ClHgNO3 and a molecular weight of 458.31 g/mol. Its IUPAC name is chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury.

Molecular Properties

Compound Namechloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury
PubChem CID15156658
Molecular FormulaC12H16ClHgNO3
Molecular Weight458.31 g/mol
Exact Mass459.05
IUPAC Namechloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury
SMILESCC(C)c1ccc(C(O)CC[Hg]Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16NO3.ClH.Hg/c1-4-12(14)10-6-5-9(8(2)3)7-11(10)13(15)16;;/h5-8,12,14H,1,4H2,2-3H3;1H;/q;;+1/p-1
InChIKeyDYZJYLBWLHXTEF-UHFFFAOYSA-M
XLogP3.80
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

CID 158735382
CID 158735382
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1-(4-iodo-2-nitrophenyl)propan-1-ol
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1-(methoxymethyl)-2-nitro-4-propan-2-ylbenzene
CID 156841490
2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene
CID 144540108
chloro-[3-methoxy-3-(2-nitrophenyl)propyl]mercury
CID 14066916
N-[1-(3-nitro-4-propan-2-ylphenyl)ethyl]-N-propylpropan-1-amine
CID 54047714
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608

Frequently Asked Questions

What is the IUPAC name of chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury?
The IUPAC name of chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury (CID 15156658) is chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury.
What is the SMILES notation for chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury?
The canonical SMILES for chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury is CC(C)c1ccc(C(O)CC[Hg]Cl)c([N+](=O)[O-])c1.
What is the InChIKey of chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury?
The InChIKey is DYZJYLBWLHXTEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16NO3.ClH.Hg/c1-4-12(14)10-6-5-9(8(2)3)7-11(10)13(15)16;;/h5-8,12,14H,1,4H2,2-3H3;1H;/q;;+1/p-1.
What are the key properties of chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury?
chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury has a molecular weight of 458.31 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury is sourced from PubChem (CID 15156658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).