2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide

C14H17Cl2NO2 — CID 71316720

IUPAC2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C(C)(C(=O)Nc2ccc(O)c(Cl)c2Cl)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)/i2D2,3D2,4D2,7D2,8D2
InChIKeyVDLGAVXLJYLFDH-CYHVTVHMSA-N
MW312.26 g/mol
LogP4.61
Rot. Bonds2

About 2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide

2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide (PubChem CID 71316720) has the molecular formula C14H17Cl2NO2 and a molecular weight of 312.26 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide
PubChem CID71316720
Molecular FormulaC14H17Cl2NO2
Molecular Weight312.26 g/mol
Exact Mass311.13
IUPAC Name2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C(C)(C(=O)Nc2ccc(O)c(Cl)c2Cl)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)/i2D2,3D2,4D2,7D2,8D2
InChIKeyVDLGAVXLJYLFDH-CYHVTVHMSA-N
XLogP4.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide (CID 71316720) is 2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide is [2H]C1([2H])C([2H])([2H])C([2H])([2H])C(C)(C(=O)Nc2ccc(O)c(Cl)c2Cl)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide?
The InChIKey is VDLGAVXLJYLFDH-CYHVTVHMSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)/i2D2,3D2,4D2,7D2,8D2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide?
2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide has a molecular weight of 312.26 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6-decadeuterio-N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 71316720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).