(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol

C7H11N3O4 — CID 86310263

IUPAC(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
SMILESCc1ncc([N+](=O)[O-])n1C[C@@H](O)CO
InChIInChI=1S/C7H11N3O4/c1-5-8-2-7(10(13)14)9(5)3-6(12)4-11/h2,6,11-12H,3-4H2,1H3/t6-/m1/s1
InChIKeyQQNYOVQUGLPEFB-ZCFIWIBFSA-N
MW201.18 g/mol
LogP-0.55
Rot. Bonds4

About (2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol

(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol (PubChem CID 86310263) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is (2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
PubChem CID86310263
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
SMILESCc1ncc([N+](=O)[O-])n1C[C@@H](O)CO
InChIInChI=1S/C7H11N3O4/c1-5-8-2-7(10(13)14)9(5)3-6(12)4-11/h2,6,11-12H,3-4H2,1H3/t6-/m1/s1
InChIKeyQQNYOVQUGLPEFB-ZCFIWIBFSA-N
XLogP-0.55
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 146014908
calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride
CID 175230485
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 67790834
1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 134130579
1-(dipropylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 11300601
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
CID 134131516
1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 166283473
1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 109411147
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol?
The IUPAC name of (2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol (CID 86310263) is (2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol.
What is the SMILES notation for (2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol?
The canonical SMILES for (2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol is Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CO.
What is the InChIKey of (2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol?
The InChIKey is QQNYOVQUGLPEFB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-5-8-2-7(10(13)14)9(5)3-6(12)4-11/h2,6,11-12H,3-4H2,1H3/t6-/m1/s1.
What are the key properties of (2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol?
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol has a molecular weight of 201.18 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol is sourced from PubChem (CID 86310263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).