1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

C13H13Cl2N3O4 — CID 109411147

IUPAC1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2N3O4/c1-8-16-5-12(18(20)21)17(8)6-9(19)7-22-13-10(14)3-2-4-11(13)15/h2-5,9,19H,6-7H2,1H3
InChIKeyUPCCUXUYEGGUMW-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.85
Rot. Bonds6

About 1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (PubChem CID 109411147) has the molecular formula C13H13Cl2N3O4 and a molecular weight of 346.17 g/mol. Its IUPAC name is 1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
PubChem CID109411147
Molecular FormulaC13H13Cl2N3O4
Molecular Weight346.17 g/mol
Exact Mass345.03
IUPAC Name1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2N3O4/c1-8-16-5-12(18(20)21)17(8)6-9(19)7-22-13-10(14)3-2-4-11(13)15/h2-5,9,19H,6-7H2,1H3
InChIKeyUPCCUXUYEGGUMW-UHFFFAOYSA-N
XLogP2.85
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate
CID 54755051
calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride
CID 175230485
1-(dipropylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 11300601
[3-(2,6-dichlorophenoxy)-2-hydroxypropyl] nitrate
CID 10779233
1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 67790834
1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 146014908
2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 155514023
1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 166283473
1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 134130579
ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
CID 134131516
trimethyl-[1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yloxy]silane
CID 71324115

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (CID 109411147) is 1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is Cc1ncc([N+](=O)[O-])n1CC(O)COc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is UPCCUXUYEGGUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O4/c1-8-16-5-12(18(20)21)17(8)6-9(19)7-22-13-10(14)3-2-4-11(13)15/h2-5,9,19H,6-7H2,1H3.
What are the key properties of 1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 346.17 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 109411147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).