(2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol

C14H18N4O5 — CID 93088153

IUPAC(2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N\Nc1nncc2ccccc12
InChIInChI=1S/C14H18N4O5/c19-7-11(21)13(23)12(22)10(20)6-16-18-14-9-4-2-1-3-8(9)5-15-17-14/h1-6,10-13,19-23H,7H2,(H,17,18)/b16-6-/t10-,11-,12-,13-/m1/s1
InChIKeyPPCQJKUJOONNDF-MNJOTUSXSA-N
MW322.32 g/mol
LogP-1.54
Rot. Bonds7

About (2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol

(2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol (PubChem CID 93088153) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol
PubChem CID93088153
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name(2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N\Nc1nncc2ccccc12
InChIInChI=1S/C14H18N4O5/c19-7-11(21)13(23)12(22)10(20)6-16-18-14-9-4-2-1-3-8(9)5-15-17-14/h1-6,10-13,19-23H,7H2,(H,17,18)/b16-6-/t10-,11-,12-,13-/m1/s1
InChIKeyPPCQJKUJOONNDF-MNJOTUSXSA-N
XLogP-1.54
TPSA151.32 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.32
LogP ≤ 5-1.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol (CID 93088153) is (2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N\Nc1nncc2ccccc12.
What is the InChIKey of (2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol?
The InChIKey is PPCQJKUJOONNDF-MNJOTUSXSA-N. The full InChI is InChI=1S/C14H18N4O5/c19-7-11(21)13(23)12(22)10(20)6-16-18-14-9-4-2-1-3-8(9)5-15-17-14/h1-6,10-13,19-23H,7H2,(H,17,18)/b16-6-/t10-,11-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol has a molecular weight of 322.32 g/mol, XLogP of -1.54, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6Z)-6-(phthalazin-1-ylhydrazinylidene)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 93088153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).