(2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol

C8H13N3O3 — CID 59711077

IUPAC(2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol
SMILESCc1nc([N+](=O)[O-])cn1C[C@H](C)CO
InChIInChI=1S/C8H13N3O3/c1-6(5-12)3-10-4-8(11(13)14)9-7(10)2/h4,6,12H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyVSTHYOHZPRANQD-LURJTMIESA-N
MW199.21 g/mol
LogP0.73
Rot. Bonds4

About (2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol

(2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol (PubChem CID 59711077) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is (2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol
PubChem CID59711077
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name(2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol
SMILESCc1nc([N+](=O)[O-])cn1C[C@H](C)CO
InChIInChI=1S/C8H13N3O3/c1-6(5-12)3-10-4-8(11(13)14)9-7(10)2/h4,6,12H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyVSTHYOHZPRANQD-LURJTMIESA-N
XLogP0.73
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.73
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 (2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol?
The IUPAC name of (2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol (CID 59711077) is (2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol.
What is the SMILES notation for (2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol?
The canonical SMILES for (2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol is Cc1nc([N+](=O)[O-])cn1C[C@H](C)CO.
What is the InChIKey of (2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol?
The InChIKey is VSTHYOHZPRANQD-LURJTMIESA-N. The full InChI is InChI=1S/C8H13N3O3/c1-6(5-12)3-10-4-8(11(13)14)9-7(10)2/h4,6,12H,3,5H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol?
(2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol has a molecular weight of 199.21 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol is sourced from PubChem (CID 59711077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).