(2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol

C9H14N2O6 — CID 11021171

IUPAC(2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol
SMILESO=[N+]([O-])c1cccn1CO[C@@H](CO)[C@H](O)CO
InChIInChI=1S/C9H14N2O6/c12-4-7(14)8(5-13)17-6-10-3-1-2-9(10)11(15)16/h1-3,7-8,12-14H,4-6H2/t7-,8+/m1/s1
InChIKeyQEYWDAGKLANGOI-SFYZADRCSA-N
MW246.22 g/mol
LogP-0.92
Rot. Bonds7

About (2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol

(2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol (PubChem CID 11021171) has the molecular formula C9H14N2O6 and a molecular weight of 246.22 g/mol. Its IUPAC name is (2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol.

Molecular Properties

Compound Name(2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol
PubChem CID11021171
Molecular FormulaC9H14N2O6
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name(2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol
SMILESO=[N+]([O-])c1cccn1CO[C@@H](CO)[C@H](O)CO
InChIInChI=1S/C9H14N2O6/c12-4-7(14)8(5-13)17-6-10-3-1-2-9(10)11(15)16/h1-3,7-8,12-14H,4-6H2/t7-,8+/m1/s1
InChIKeyQEYWDAGKLANGOI-SFYZADRCSA-N
XLogP-0.92
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methoxyethyl)-2-nitropyrrole
CID 174853485
2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione
CID 20824977
[3-[(2-nitropyrrol-1-yl)methyl]thiophen-2-yl]methanol
CID 10585996
(3R)-3-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol
CID 70829930
1-(2-nitropyrrol-1-yl)hexan-2-one
CID 162213602
5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
CID 158724122
5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
CID 158724119
2-[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]oxymethyl]-1,2,4-triazine-3,5-dione
CID 71199492
(2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol
CID 129033302
N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide
CID 90021696
6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163815874
(2S,3S,4S,5R,6R)-6-[(2R,3S)-3,4-dihydroxy-2-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10273831

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol?
The IUPAC name of (2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol (CID 11021171) is (2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol.
What is the SMILES notation for (2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol?
The canonical SMILES for (2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol is O=[N+]([O-])c1cccn1CO[C@@H](CO)[C@H](O)CO.
What is the InChIKey of (2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol?
The InChIKey is QEYWDAGKLANGOI-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14N2O6/c12-4-7(14)8(5-13)17-6-10-3-1-2-9(10)11(15)16/h1-3,7-8,12-14H,4-6H2/t7-,8+/m1/s1.
What are the key properties of (2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol?
(2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol has a molecular weight of 246.22 g/mol, XLogP of -0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol is sourced from PubChem (CID 11021171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).