(1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol

C16H17NO4 — CID 103960585

IUPAC(1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol
SMILESCC[C@H](O)c1ccccc1Oc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C16H17NO4/c1-3-14(18)13-6-4-5-7-15(13)21-16-10-12(17(19)20)9-8-11(16)2/h4-10,14,18H,3H2,1-2H3/t14-/m0/s1
InChIKeyLRCDWSCGQVEMCC-AWEZNQCLSA-N
MW287.32 g/mol
LogP4.14
Rot. Bonds5

About (1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol

(1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol (PubChem CID 103960585) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol
PubChem CID103960585
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol
SMILESCC[C@H](O)c1ccccc1Oc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C16H17NO4/c1-3-14(18)13-6-4-5-7-15(13)21-16-10-12(17(19)20)9-8-11(16)2/h4-10,14,18H,3H2,1-2H3/t14-/m0/s1
InChIKeyLRCDWSCGQVEMCC-AWEZNQCLSA-N
XLogP4.14
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1R)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol
CID 103960584
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
1-[2-(5-chloro-2-methylphenoxy)phenyl]propan-1-ol
CID 112679140
(1R)-1-[2-(4-methyl-2-nitrophenoxy)phenyl]propan-1-ol
CID 103960594
1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one
CID 115994725
2-[2-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566430
(1R)-1-[2-(2-methoxy-5-nitrophenoxy)phenyl]ethanol
CID 78938858
1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine
CID 115995697
(1S)-1-[2-(3-fluoro-4-nitrophenoxy)phenyl]propan-1-ol
CID 103960599
(1S)-1-[2-(2-fluoro-4-nitrophenoxy)phenyl]propan-1-amine
CID 103959346
(1R)-1-[2-(2-methoxyphenoxy)phenyl]propan-1-ol
CID 103960501
(1R)-1-[2-(2-bromophenoxy)phenyl]propan-1-ol
CID 113359072

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol?
The IUPAC name of (1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol (CID 103960585) is (1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol.
What is the SMILES notation for (1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol?
The canonical SMILES for (1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol is CC[C@H](O)c1ccccc1Oc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of (1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol?
The InChIKey is LRCDWSCGQVEMCC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-14(18)13-6-4-5-7-15(13)21-16-10-12(17(19)20)9-8-11(16)2/h4-10,14,18H,3H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol?
(1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol has a molecular weight of 287.32 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol is sourced from PubChem (CID 103960585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).