1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol

C6H8ClN3O3 — CID 112560100

IUPAC1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cn(CC(O)CCl)cn1
InChIInChI=1S/C6H8ClN3O3/c7-1-5(11)2-9-3-6(8-4-9)10(12)13/h3-5,11H,1-2H2
InChIKeyYGQAELHFWISFEN-UHFFFAOYSA-N
MW205.60 g/mol
LogP0.39
Rot. Bonds4

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

1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol (PubChem CID 112560100) has the molecular formula C6H8ClN3O3 and a molecular weight of 205.60 g/mol. Its IUPAC name is 1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol
PubChem CID112560100
Molecular FormulaC6H8ClN3O3
Molecular Weight205.60 g/mol
Exact Mass205.03
IUPAC Name1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cn(CC(O)CCl)cn1
InChIInChI=1S/C6H8ClN3O3/c7-1-5(11)2-9-3-6(8-4-9)10(12)13/h3-5,11H,1-2H2
InChIKeyYGQAELHFWISFEN-UHFFFAOYSA-N
XLogP0.39
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.60
LogP ≤ 50.39
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

1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166023
1-(4-nitroimidazol-1-yl)-3-(propylamino)propan-2-ol
CID 43166024
1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 110888388
1-chloro-3-(4-nitrotriazol-2-yl)propan-2-ol
CID 14458225
(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 97239732
1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 42948829
1-naphthalen-2-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 110885570
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol
CID 110897823
1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 3332959
(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 51940184
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol (CID 112560100) is 1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol is O=[N+]([O-])c1cn(CC(O)CCl)cn1.
What is the InChIKey of 1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is YGQAELHFWISFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O3/c7-1-5(11)2-9-3-6(8-4-9)10(12)13/h3-5,11H,1-2H2.
What are the key properties of 1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol?
1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 205.60 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 112560100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).