(1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol

C11H14ClNO5 — CID 102192421

IUPAC(1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1cccc([C@H](O)[C@@H](CO)OCCCl)c1
InChIInChI=1S/C11H14ClNO5/c12-4-5-18-10(7-14)11(15)8-2-1-3-9(6-8)13(16)17/h1-3,6,10-11,14-15H,4-5,7H2/t10-,11+/m1/s1
InChIKeyZAIOCXJFGUJGBI-MNOVXSKESA-N
MW275.69 g/mol
LogP1.24
Rot. Bonds7

About (1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol

(1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol (PubChem CID 102192421) has the molecular formula C11H14ClNO5 and a molecular weight of 275.69 g/mol. Its IUPAC name is (1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol
PubChem CID102192421
Molecular FormulaC11H14ClNO5
Molecular Weight275.69 g/mol
Exact Mass275.06
IUPAC Name(1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1cccc([C@H](O)[C@@H](CO)OCCCl)c1
InChIInChI=1S/C11H14ClNO5/c12-4-5-18-10(7-14)11(15)8-2-1-3-9(6-8)13(16)17/h1-3,6,10-11,14-15H,4-5,7H2/t10-,11+/m1/s1
InChIKeyZAIOCXJFGUJGBI-MNOVXSKESA-N
XLogP1.24
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
CID 170822033
(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
CID 6922856
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414023

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol?
The IUPAC name of (1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol (CID 102192421) is (1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for (1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol?
The canonical SMILES for (1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol is O=[N+]([O-])c1cccc([C@H](O)[C@@H](CO)OCCCl)c1.
What is the InChIKey of (1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol?
The InChIKey is ZAIOCXJFGUJGBI-MNOVXSKESA-N. The full InChI is InChI=1S/C11H14ClNO5/c12-4-5-18-10(7-14)11(15)8-2-1-3-9(6-8)13(16)17/h1-3,6,10-11,14-15H,4-5,7H2/t10-,11+/m1/s1.
What are the key properties of (1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol?
(1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol has a molecular weight of 275.69 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 102192421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).