1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol

C14H17N3O4 — CID 110888388

IUPAC1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol
SMILESCc1cc(C)cc(OCC(O)Cn2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H17N3O4/c1-10-3-11(2)5-13(4-10)21-8-12(18)6-16-7-14(15-9-16)17(19)20/h3-5,7,9,12,18H,6,8H2,1-2H3
InChIKeyIHRDVYOXFOKGHE-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.85
Rot. Bonds6

About 1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol

1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol (PubChem CID 110888388) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol
PubChem CID110888388
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol
SMILESCc1cc(C)cc(OCC(O)Cn2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H17N3O4/c1-10-3-11(2)5-13(4-10)21-8-12(18)6-16-7-14(15-9-16)17(19)20/h3-5,7,9,12,18H,6,8H2,1-2H3
InChIKeyIHRDVYOXFOKGHE-UHFFFAOYSA-N
XLogP1.85
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.85
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

1-naphthalen-2-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 110885570
1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 112560100
1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 42948829
1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166023
(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 51940184
1-(4-nitroimidazol-1-yl)-3-(propylamino)propan-2-ol
CID 43166024
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
2-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyridazin-3-one
CID 110929790
(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 97239732
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
1-(4-bromopyrazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 109411726
1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol
CID 111476974

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol (CID 110888388) is 1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol is Cc1cc(C)cc(OCC(O)Cn2cnc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is IHRDVYOXFOKGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-10-3-11(2)5-13(4-10)21-8-12(18)6-16-7-14(15-9-16)17(19)20/h3-5,7,9,12,18H,6,8H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol?
1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 291.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 110888388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).