(2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol

C15H19N3O9 — CID 11101074

IUPAC(2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol
SMILESC=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O9/c1-2-5-26-15-12(14(21)13(20)11(7-19)27-15)16-9-4-3-8(17(22)23)6-10(9)18(24)25/h2-4,6,11-16,19-21H,1,5,7H2/t11-,12-,13-,14-,15-/m1/s1
InChIKeyPKLWZGKWJCUNRM-KJWHEZOQSA-N
MW385.33 g/mol
LogP-0.07
Rot. Bonds8

About (2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol

(2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol (PubChem CID 11101074) has the molecular formula C15H19N3O9 and a molecular weight of 385.33 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol
PubChem CID11101074
Molecular FormulaC15H19N3O9
Molecular Weight385.33 g/mol
Exact Mass385.11
IUPAC Name(2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol
SMILESC=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O9/c1-2-5-26-15-12(14(21)13(20)11(7-19)27-15)16-9-4-3-8(17(22)23)6-10(9)18(24)25/h2-4,6,11-16,19-21H,1,5,7H2/t11-,12-,13-,14-,15-/m1/s1
InChIKeyPKLWZGKWJCUNRM-KJWHEZOQSA-N
XLogP-0.07
TPSA177.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol (CID 11101074) is (2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol is C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol?
The InChIKey is PKLWZGKWJCUNRM-KJWHEZOQSA-N. The full InChI is InChI=1S/C15H19N3O9/c1-2-5-26-15-12(14(21)13(20)11(7-19)27-15)16-9-4-3-8(17(22)23)6-10(9)18(24)25/h2-4,6,11-16,19-21H,1,5,7H2/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol?
(2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol has a molecular weight of 385.33 g/mol, XLogP of -0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol is sourced from PubChem (CID 11101074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).