(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol

C16H17NO5 — CID 11738205

IUPAC(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)c(C[C@H](O)CO)c1
InChIInChI=1S/C16H17NO5/c18-10-15(19)9-13-8-14(17(20)21)6-7-16(13)22-11-12-4-2-1-3-5-12/h1-8,15,18-19H,9-11H2/t15-/m0/s1
InChIKeyVGSFAINKNOKYIX-HNNXBMFYSA-N
MW303.31 g/mol
LogP2.07
Rot. Bonds7

About (2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol

(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol (PubChem CID 11738205) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol
PubChem CID11738205
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)c(C[C@H](O)CO)c1
InChIInChI=1S/C16H17NO5/c18-10-15(19)9-13-8-14(17(20)21)6-7-16(13)22-11-12-4-2-1-3-5-12/h1-8,15,18-19H,9-11H2/t15-/m0/s1
InChIKeyVGSFAINKNOKYIX-HNNXBMFYSA-N
XLogP2.07
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.07
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'}

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Related Compounds

1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol
CID 113235690
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
CID 82849676
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472956
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
CID 61029024
N-(2-hydroxyethyl)-3-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]benzamide
CID 23209938
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol?
The IUPAC name of (2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol (CID 11738205) is (2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol?
The canonical SMILES for (2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol is O=[N+]([O-])c1ccc(OCc2ccccc2)c(C[C@H](O)CO)c1.
What is the InChIKey of (2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol?
The InChIKey is VGSFAINKNOKYIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17NO5/c18-10-15(19)9-13-8-14(17(20)21)6-7-16(13)22-11-12-4-2-1-3-5-12/h1-8,15,18-19H,9-11H2/t15-/m0/s1.
What are the key properties of (2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol?
(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol has a molecular weight of 303.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 11738205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).