(1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol

C6H9N3O3 — CID 97049554

IUPAC(1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol
SMILESCc1ncc([N+](=O)[O-])n1[C@H](C)O
InChIInChI=1S/C6H9N3O3/c1-4-7-3-6(9(11)12)8(4)5(2)10/h3,5,10H,1-2H3/t5-/m0/s1
InChIKeyVUANVTIMGVANQP-YFKPBYRVSA-N
MW171.16 g/mol
LogP0.61
Rot. Bonds2

About (1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol

(1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol (PubChem CID 97049554) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is (1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol
PubChem CID97049554
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name(1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol
SMILESCc1ncc([N+](=O)[O-])n1[C@H](C)O
InChIInChI=1S/C6H9N3O3/c1-4-7-3-6(9(11)12)8(4)5(2)10/h3,5,10H,1-2H3/t5-/m0/s1
InChIKeyVUANVTIMGVANQP-YFKPBYRVSA-N
XLogP0.61
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.61
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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Related Compounds

1-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 22622770
ethane;2-methyl-5-nitro-1-propan-2-ylimidazole
CID 143610883
2-methyl-5-nitro-1-(trifluoromethyl)imidazole
CID 141070667
1-chloro-2-methyl-5-nitroimidazole
CID 174540208
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
N,N,2-trimethyl-5-nitroimidazole-1-carboxamide
CID 154348868
1-(deuteriomethyl)-2-methyl-5-nitroimidazole
CID 169225400
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride
CID 175230485
1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
CID 71752371
ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate
CID 91575329

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol?
The IUPAC name of (1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol (CID 97049554) is (1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol.
What is the SMILES notation for (1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol?
The canonical SMILES for (1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol is Cc1ncc([N+](=O)[O-])n1[C@H](C)O.
What is the InChIKey of (1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol?
The InChIKey is VUANVTIMGVANQP-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-4-7-3-6(9(11)12)8(4)5(2)10/h3,5,10H,1-2H3/t5-/m0/s1.
What are the key properties of (1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol?
(1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol has a molecular weight of 171.16 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol is sourced from PubChem (CID 97049554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).