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

C7H10ClN3O3 — CID 28061

IUPAC1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CCl
InChIInChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3
InChIKeyIPWKIXLWTCNBKN-UHFFFAOYSA-N
MW219.63 g/mol
LogP0.70
Rot. Bonds4

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

1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (PubChem CID 28061) has the molecular formula C7H10ClN3O3 and a molecular weight of 219.63 g/mol. Its IUPAC name is 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
PubChem CID28061
Molecular FormulaC7H10ClN3O3
Molecular Weight219.63 g/mol
Exact Mass219.04
IUPAC Name1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CCl
InChIInChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3
InChIKeyIPWKIXLWTCNBKN-UHFFFAOYSA-N
XLogP0.70
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Metronidazole
CID 4173
Secnidazole
CID 71815
Hydroxymetronidazole
CID 121858
Ternidazole
CID 68944
Ornidazole, (S)-
CID 6541429
Metronidazole Hydrochloride
CID 68592
2-Hydroxymethyl-1-methyl-5-nitroimidazole
CID 557356
1-(2-Hydroxy-3-methoxypropyl)-2-methyl-4-nitroimidazole
CID 93412
2-Chloro-alpha-(methoxymethyl)-4-nitro-1H-imidazole-1-ethanol
CID 130668
Hydroxyipronidazole
CID 598402
1-(2,3-Epoxypropyl)-2-methyl-5-nitroimidazole
CID 86063
1-(3-Chloro-2-hydroxypropyl)-2-methyl-4-nitroimidazole
CID 203439

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (CID 28061) is 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is Cc1ncc([N+](=O)[O-])n1CC(O)CCl.
What is the InChIKey of 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is IPWKIXLWTCNBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3.
What are the key properties of 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 219.63 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 28061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).