(1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol

C15H16N2O4 — CID 103939202

IUPAC(1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol
SMILESCC[C@H](O)c1ccc(Oc2cccc([N+](=O)[O-])c2C)cn1
InChIInChI=1S/C15H16N2O4/c1-3-14(18)12-8-7-11(9-16-12)21-15-6-4-5-13(10(15)2)17(19)20/h4-9,14,18H,3H2,1-2H3/t14-/m0/s1
InChIKeyTXNWKCIWLUTCSD-AWEZNQCLSA-N
MW288.30 g/mol
LogP3.53
Rot. Bonds5

About (1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol

(1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol (PubChem CID 103939202) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol
PubChem CID103939202
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol
SMILESCC[C@H](O)c1ccc(Oc2cccc([N+](=O)[O-])c2C)cn1
InChIInChI=1S/C15H16N2O4/c1-3-14(18)12-8-7-11(9-16-12)21-15-6-4-5-13(10(15)2)17(19)20/h4-9,14,18H,3H2,1-2H3/t14-/m0/s1
InChIKeyTXNWKCIWLUTCSD-AWEZNQCLSA-N
XLogP3.53
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.53
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

(1R)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125617
1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940584
1-[5-(4-methyl-2-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940567
1-[5-(2-chloro-6-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 107717322
2-methyl-5-(2-methyl-3-nitrophenoxy)pyridine
CID 69456314
1-[5-(4-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940555
1-[5-(3-fluoro-4-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940569
1-(5-naphthalen-1-yloxy-2-pyridinyl)propan-1-ol
CID 115940536
(1S)-1-[5-(2-iodophenoxy)-2-pyridinyl]propan-1-ol
CID 103939168
(1S)-1-[5-(2-methoxyphenoxy)-2-pyridinyl]propan-1-ol
CID 103939114
1-[5-(2,3-difluorophenoxy)-2-pyridinyl]propan-1-ol
CID 112585589
(1S)-1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]propan-1-amine
CID 103938047

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol?
The IUPAC name of (1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol (CID 103939202) is (1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol.
What is the SMILES notation for (1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol?
The canonical SMILES for (1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol is CC[C@H](O)c1ccc(Oc2cccc([N+](=O)[O-])c2C)cn1.
What is the InChIKey of (1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol?
The InChIKey is TXNWKCIWLUTCSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-14(18)12-8-7-11(9-16-12)21-15-6-4-5-13(10(15)2)17(19)20/h4-9,14,18H,3H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol?
(1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol has a molecular weight of 288.30 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol is sourced from PubChem (CID 103939202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).