CID 102123665

C16H24ClHgNO4 — CID 102123665

IUPAC—
SMILESCCC(=O)C1=CCC2[CH]C1C(OC)N2C(=O)OC(C)(C)C.[Cl-].[Hg+]
InChIInChI=1S/C16H24NO4.ClH.Hg/c1-6-13(18)11-8-7-10-9-12(11)14(20-5)17(10)15(19)21-16(2,3)4;;/h8-10,12,14H,6-7H2,1-5H3;1H;/q;;+1/p-1
InChIKeyBXUKWBJNFJTBCJ-UHFFFAOYSA-M
MW530.41 g/mol
LogP-0.29
Rot. Bonds3

About CID 102123665

CID 102123665 (PubChem CID 102123665) has the molecular formula C16H24ClHgNO4 and a molecular weight of 530.41 g/mol.

Molecular Properties

Compound NameCID 102123665
PubChem CID102123665
Molecular FormulaC16H24ClHgNO4
Molecular Weight530.41 g/mol
Exact Mass531.11
IUPAC Name—
SMILESCCC(=O)C1=CCC2[CH]C1C(OC)N2C(=O)OC(C)(C)C.[Cl-].[Hg+]
InChIInChI=1S/C16H24NO4.ClH.Hg/c1-6-13(18)11-8-7-10-9-12(11)14(20-5)17(10)15(19)21-16(2,3)4;;/h8-10,12,14H,6-7H2,1-5H3;1H;/q;;+1/p-1
InChIKeyBXUKWBJNFJTBCJ-UHFFFAOYSA-M
XLogP-0.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
CID 10378071
8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 11759512
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
tert-butyl (3S,5R)-3-fluoro-2-methoxy-5-methylpyrrolidine-1-carboxylate
CID 177126368
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 12042938
tert-butyl 4-methyl-6-propanoyl-2,3-dihydropyrazine-1-carboxylate
CID 102329527
(1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 151711823
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
tert-butyl (2R,5S)-2,5-diethyl-3-hydroxypyrrolidine-1-carboxylate
CID 131734811
tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 131033537

Frequently Asked Questions

What is the IUPAC name of CID 102123665?
The IUPAC name of CID 102123665 (CID 102123665) is not available.
What is the SMILES notation for CID 102123665?
The canonical SMILES for CID 102123665 is CCC(=O)C1=CCC2[CH]C1C(OC)N2C(=O)OC(C)(C)C.[Cl-].[Hg+].
What is the InChIKey of CID 102123665?
The InChIKey is BXUKWBJNFJTBCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO4.ClH.Hg/c1-6-13(18)11-8-7-10-9-12(11)14(20-5)17(10)15(19)21-16(2,3)4;;/h8-10,12,14H,6-7H2,1-5H3;1H;/q;;+1/p-1.
What are the key properties of CID 102123665?
CID 102123665 has a molecular weight of 530.41 g/mol, XLogP of -0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102123665 is sourced from PubChem (CID 102123665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).