3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol

C12H17NO5 — CID 104890180

IUPAC3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol
SMILESCC(O)C(C)Oc1ccc([N+](=O)[O-])cc1[C@@H](C)O
InChIInChI=1S/C12H17NO5/c1-7(14)9(3)18-12-5-4-10(13(16)17)6-11(12)8(2)15/h4-9,14-15H,1-3H3/t7?,8-,9?/m1/s1
InChIKeyHYVXPLQROUJPND-QJAFJHJLSA-N
MW255.27 g/mol
LogP1.80
Rot. Bonds5

About 3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol

3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol (PubChem CID 104890180) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol.

Molecular Properties

Compound Name3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol
PubChem CID104890180
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol
SMILESCC(O)C(C)Oc1ccc([N+](=O)[O-])cc1[C@@H](C)O
InChIInChI=1S/C12H17NO5/c1-7(14)9(3)18-12-5-4-10(13(16)17)6-11(12)8(2)15/h4-9,14-15H,1-3H3/t7?,8-,9?/m1/s1
InChIKeyHYVXPLQROUJPND-QJAFJHJLSA-N
XLogP1.80
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylpropanamide
CID 116541821
2-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]-N-methylpropanamide
CID 104889988
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide
CID 116542020
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylacetamide
CID 116541811
N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide
CID 104890441
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone
CID 15508514
(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol
CID 104929606

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol?
The IUPAC name of 3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol (CID 104890180) is 3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol.
What is the SMILES notation for 3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol?
The canonical SMILES for 3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol is CC(O)C(C)Oc1ccc([N+](=O)[O-])cc1[C@@H](C)O.
What is the InChIKey of 3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol?
The InChIKey is HYVXPLQROUJPND-QJAFJHJLSA-N. The full InChI is InChI=1S/C12H17NO5/c1-7(14)9(3)18-12-5-4-10(13(16)17)6-11(12)8(2)15/h4-9,14-15H,1-3H3/t7?,8-,9?/m1/s1.
What are the key properties of 3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol?
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol has a molecular weight of 255.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol is sourced from PubChem (CID 104890180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).