(5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

C16H14ClN3O4 — CID 90976456

IUPAC(5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ncc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)cc1Cl
InChIInChI=1S/C16H14ClN3O4/c1-15-5-9(21)16(2,24-15)11-10(15)13(22)20(14(11)23)7-4-8(17)12(18-3)19-6-7/h4,6,9,21-23H,5H2,1-2H3/t9-,15?,16?/m0/s1
InChIKeyAPSSHPDRAQZXEA-SRMZHNRWSA-N
MW347.76 g/mol
LogP2.71
Rot. Bonds1

About (5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

(5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 90976456) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is (5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID90976456
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name(5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ncc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)cc1Cl
InChIInChI=1S/C16H14ClN3O4/c1-15-5-9(21)16(2,24-15)11-10(15)13(22)20(14(11)23)7-4-8(17)12(18-3)19-6-7/h4,6,9,21-23H,5H2,1-2H3/t9-,15?,16?/m0/s1
InChIKeyAPSSHPDRAQZXEA-SRMZHNRWSA-N
XLogP2.71
TPSA92.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 90976456) is (5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is [C-]#[N+]c1ncc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)cc1Cl.
What is the InChIKey of (5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is APSSHPDRAQZXEA-SRMZHNRWSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-15-5-9(21)16(2,24-15)11-10(15)13(22)20(14(11)23)7-4-8(17)12(18-3)19-6-7/h4,6,9,21-23H,5H2,1-2H3/t9-,15?,16?/m0/s1.
What are the key properties of (5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 347.76 g/mol, XLogP of 2.71, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(5-chloro-6-isocyano-3-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 90976456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).