(2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile

C18H14N4O2 — CID 136716145

IUPAC(2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile
SMILESN#C[C@H](C(=N\O)/C(=N/O)[C@H](C#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14N4O2/c19-11-15(13-7-3-1-4-8-13)17(21-23)18(22-24)16(12-20)14-9-5-2-6-10-14/h1-10,15-16,23-24H/b21-17+,22-18+/t15-,16+
InChIKeyQMGCWINKDOTCDD-BWALQORKSA-N
MW318.34 g/mol
LogP3.26
Rot. Bonds5

About (2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile

(2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile (PubChem CID 136716145) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is (2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile.

Molecular Properties

Compound Name(2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile
PubChem CID136716145
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name(2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile
SMILESN#C[C@H](C(=N\O)/C(=N/O)[C@H](C#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14N4O2/c19-11-15(13-7-3-1-4-8-13)17(21-23)18(22-24)16(12-20)14-9-5-2-6-10-14/h1-10,15-16,23-24H/b21-17+,22-18+/t15-,16+
InChIKeyQMGCWINKDOTCDD-BWALQORKSA-N
XLogP3.26
TPSA112.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-2-phenylacetic acid
CID 6999087
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile
CID 91417540
4-oxo-2,3-diphenylbut-3-enenitrile
CID 123689910
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
3-imino-2,3-diphenylpropanenitrile
CID 123903802
methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate
CID 3004182
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate
CID 5388357
2-cyano-N-ethyl-2-phenylacetamide
CID 62877347
3-(4-hydroxypiperidin-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878930
(Z)-4-methylimino-3-oxo-2-phenyloct-5-enenitrile
CID 142295560

Frequently Asked Questions

What is the IUPAC name of (2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile?
The IUPAC name of (2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile (CID 136716145) is (2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile.
What is the SMILES notation for (2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile?
The canonical SMILES for (2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile is N#C[C@H](C(=N\O)/C(=N/O)[C@H](C#N)c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile?
The InChIKey is QMGCWINKDOTCDD-BWALQORKSA-N. The full InChI is InChI=1S/C18H14N4O2/c19-11-15(13-7-3-1-4-8-13)17(21-23)18(22-24)16(12-20)14-9-5-2-6-10-14/h1-10,15-16,23-24H/b21-17+,22-18+/t15-,16+.
What are the key properties of (2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile?
(2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile has a molecular weight of 318.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile is sourced from PubChem (CID 136716145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).