[dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid

C10H12N2O3 — CID 89477817

IUPAC[dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid
SMILES[2H]C([2H])([2H])N(C(=O)O)C([2H])([2H])c1ccc(C=NO)cc1
InChIInChI=1S/C10H12N2O3/c1-12(10(13)14)7-9-4-2-8(3-5-9)6-11-15/h2-6,15H,7H2,1H3,(H,13,14)/i1D3,7D2
InChIKeyLDOCPQMLOZAGDZ-WRMAMSRYSA-N
MW213.25 g/mol
LogP1.60
Rot. Bonds4

About [dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid

[dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid (PubChem CID 89477817) has the molecular formula C10H12N2O3 and a molecular weight of 213.25 g/mol. Its IUPAC name is [dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid.

Molecular Properties

Compound Name[dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid
PubChem CID89477817
Molecular FormulaC10H12N2O3
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name[dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid
SMILES[2H]C([2H])([2H])N(C(=O)O)C([2H])([2H])c1ccc(C=NO)cc1
InChIInChI=1S/C10H12N2O3/c1-12(10(13)14)7-9-4-2-8(3-5-9)6-11-15/h2-6,15H,7H2,1H3,(H,13,14)/i1D3,7D2
InChIKeyLDOCPQMLOZAGDZ-WRMAMSRYSA-N
XLogP1.60
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 [dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid?
The IUPAC name of [dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid (CID 89477817) is [dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid.
What is the SMILES notation for [dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid?
The canonical SMILES for [dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid is [2H]C([2H])([2H])N(C(=O)O)C([2H])([2H])c1ccc(C=NO)cc1.
What is the InChIKey of [dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid?
The InChIKey is LDOCPQMLOZAGDZ-WRMAMSRYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-12(10(13)14)7-9-4-2-8(3-5-9)6-11-15/h2-6,15H,7H2,1H3,(H,13,14)/i1D3,7D2.
What are the key properties of [dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid?
[dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid has a molecular weight of 213.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dideuterio-[4-(hydroxyiminomethyl)phenyl]methyl]-(trideuteriomethyl)carbamic acid is sourced from PubChem (CID 89477817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).