1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol

C7H11N3O3 — CID 71752371

IUPAC1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
SMILES[2H]C([2H])(O)C([2H])([2H])C([2H])([2H])n1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3/i2D2,3D2,4D2
InChIKeyDUOHVNSMLSPTMI-PWDWWLAZSA-N
MW191.22 g/mol
LogP0.48
Rot. Bonds4

About 1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol

1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol (PubChem CID 71752371) has the molecular formula C7H11N3O3 and a molecular weight of 191.22 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol.

Molecular Properties

Compound Name1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
PubChem CID71752371
Molecular FormulaC7H11N3O3
Molecular Weight191.22 g/mol
Exact Mass191.12
IUPAC Name1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
SMILES[2H]C([2H])(O)C([2H])([2H])C([2H])([2H])n1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3/i2D2,3D2,4D2
InChIKeyDUOHVNSMLSPTMI-PWDWWLAZSA-N
XLogP0.48
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol?
The IUPAC name of 1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol (CID 71752371) is 1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol.
What is the SMILES notation for 1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol?
The canonical SMILES for 1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol is [2H]C([2H])(O)C([2H])([2H])C([2H])([2H])n1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol?
The InChIKey is DUOHVNSMLSPTMI-PWDWWLAZSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3/i2D2,3D2,4D2.
What are the key properties of 1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol?
1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol has a molecular weight of 191.22 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol is sourced from PubChem (CID 71752371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).