(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol

C13H17NO5 — CID 104890357

IUPAC(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])ccc1OC1CCOCC1
InChIInChI=1S/C13H17NO5/c1-9(15)12-8-10(14(16)17)2-3-13(12)19-11-4-6-18-7-5-11/h2-3,8-9,11,15H,4-7H2,1H3/t9-/m0/s1
InChIKeyRFXMKQUYMRTXFK-VIFPVBQESA-N
MW267.28 g/mol
LogP2.21
Rot. Bonds4

About (1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol

(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol (PubChem CID 104890357) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol
PubChem CID104890357
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])ccc1OC1CCOCC1
InChIInChI=1S/C13H17NO5/c1-9(15)12-8-10(14(16)17)2-3-13(12)19-11-4-6-18-7-5-11/h2-3,8-9,11,15H,4-7H2,1H3/t9-/m0/s1
InChIKeyRFXMKQUYMRTXFK-VIFPVBQESA-N
XLogP2.21
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[2-(1-hydroxyethyl)-4-nitrophenoxy]oxolan-2-one
CID 116541994
3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one
CID 104890419
4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
CID 63937221
5-nitro-2-(oxan-4-yloxy)benzenesulfonamide
CID 63937462
1-[2-(2-morpholin-4-ylethoxy)-5-nitrophenyl]ethanol
CID 116541854
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol
CID 104890180
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464
2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
CID 63557350
4-(4-nitrophenoxy)oxane
CID 118705229
1-[4-methyl-2-(oxan-4-yloxy)phenyl]ethanol
CID 63935425

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol (CID 104890357) is (1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol is C[C@H](O)c1cc([N+](=O)[O-])ccc1OC1CCOCC1.
What is the InChIKey of (1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol?
The InChIKey is RFXMKQUYMRTXFK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO5/c1-9(15)12-8-10(14(16)17)2-3-13(12)19-11-4-6-18-7-5-11/h2-3,8-9,11,15H,4-7H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol?
(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol has a molecular weight of 267.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol is sourced from PubChem (CID 104890357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).