1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone

C14H18N4O10 — CID 177212395

IUPAC1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
SMILESCC(=O)C1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O10/c1-6(20)14(23)13(12(22)11(21)10(5-19)28-14)16-15-8-3-2-7(17(24)25)4-9(8)18(26)27/h2-4,10-13,15-16,19,21-23H,5H2,1H3/t10-,11+,12+,13-,14?/m1/s1
InChIKeyQPYSZYAZGOHJBG-RRYROLNDSA-N
MW402.32 g/mol
LogP-1.82
Rot. Bonds7

About 1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone

1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone (PubChem CID 177212395) has the molecular formula C14H18N4O10 and a molecular weight of 402.32 g/mol. Its IUPAC name is 1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
PubChem CID177212395
Molecular FormulaC14H18N4O10
Molecular Weight402.32 g/mol
Exact Mass402.10
IUPAC Name1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
SMILESCC(=O)C1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O10/c1-6(20)14(23)13(12(22)11(21)10(5-19)28-14)16-15-8-3-2-7(17(24)25)4-9(8)18(26)27/h2-4,10-13,15-16,19,21-23H,5H2,1H3/t10-,11+,12+,13-,14?/m1/s1
InChIKeyQPYSZYAZGOHJBG-RRYROLNDSA-N
XLogP-1.82
TPSA217.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500402.32
LogP ≤ 5-1.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The IUPAC name of 1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone (CID 177212395) is 1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The canonical SMILES for 1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone is CC(=O)C1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The InChIKey is QPYSZYAZGOHJBG-RRYROLNDSA-N. The full InChI is InChI=1S/C14H18N4O10/c1-6(20)14(23)13(12(22)11(21)10(5-19)28-14)16-15-8-3-2-7(17(24)25)4-9(8)18(26)27/h2-4,10-13,15-16,19,21-23H,5H2,1H3/t10-,11+,12+,13-,14?/m1/s1.
What are the key properties of 1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone has a molecular weight of 402.32 g/mol, XLogP of -1.82, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone is sourced from PubChem (CID 177212395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).