1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol

C16H15N3O4 — CID 42948829

IUPAC1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cn(CC(O)COc2cccc3ccccc23)cn1
InChIInChI=1S/C16H15N3O4/c20-13(8-18-9-16(17-11-18)19(21)22)10-23-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,9,11,13,20H,8,10H2
InChIKeyNBJGPTBLDGHEEW-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.38
Rot. Bonds6

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

1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol (PubChem CID 42948829) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
PubChem CID42948829
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cn(CC(O)COc2cccc3ccccc23)cn1
InChIInChI=1S/C16H15N3O4/c20-13(8-18-9-16(17-11-18)19(21)22)10-23-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,9,11,13,20H,8,10H2
InChIKeyNBJGPTBLDGHEEW-UHFFFAOYSA-N
XLogP2.38
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.38
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-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 110888388
1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 112560100
(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 51940184
1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 46798078
1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol
CID 110897823
(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 97239732
3-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,3-thiazolidine-2,4-dione
CID 2309613
1-ethyl-3-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]benzimidazol-2-one
CID 52566005
(2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol
CID 785940
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
1-(4-nitroimidazol-1-yl)-3-(propylamino)propan-2-ol
CID 43166024

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol (CID 42948829) is 1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol is O=[N+]([O-])c1cn(CC(O)COc2cccc3ccccc23)cn1.
What is the InChIKey of 1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is NBJGPTBLDGHEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c20-13(8-18-9-16(17-11-18)19(21)22)10-23-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,9,11,13,20H,8,10H2.
What are the key properties of 1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol?
1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 313.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 42948829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).