(2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile

C22H24N2O4 — CID 166480717

IUPAC(2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile
SMILESC/C(=C(/C#N)C(=O)CCC(O)C(O)CO)c1ccc2cccc(N3CC3)c2c1
InChIInChI=1S/C22H24N2O4/c1-14(18(12-23)20(26)7-8-21(27)22(28)13-25)16-6-5-15-3-2-4-19(17(15)11-16)24-9-10-24/h2-6,11,21-22,25,27-28H,7-10,13H2,1H3/b18-14+
InChIKeyOFICLOUOJUHLFD-NBVRZTHBSA-N
MW380.44 g/mol
LogP2.02
Rot. Bonds8

About (2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile

(2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile (PubChem CID 166480717) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile.

Molecular Properties

Compound Name(2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile
PubChem CID166480717
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile
SMILESC/C(=C(/C#N)C(=O)CCC(O)C(O)CO)c1ccc2cccc(N3CC3)c2c1
InChIInChI=1S/C22H24N2O4/c1-14(18(12-23)20(26)7-8-21(27)22(28)13-25)16-6-5-15-3-2-4-19(17(15)11-16)24-9-10-24/h2-6,11,21-22,25,27-28H,7-10,13H2,1H3/b18-14+
InChIKeyOFICLOUOJUHLFD-NBVRZTHBSA-N
XLogP2.02
TPSA104.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile?
The IUPAC name of (2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile (CID 166480717) is (2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile.
What is the SMILES notation for (2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile?
The canonical SMILES for (2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile is C/C(=C(/C#N)C(=O)CCC(O)C(O)CO)c1ccc2cccc(N3CC3)c2c1.
What is the InChIKey of (2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile?
The InChIKey is OFICLOUOJUHLFD-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14(18(12-23)20(26)7-8-21(27)22(28)13-25)16-6-5-15-3-2-4-19(17(15)11-16)24-9-10-24/h2-6,11,21-22,25,27-28H,7-10,13H2,1H3/b18-14+.
What are the key properties of (2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile?
(2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile has a molecular weight of 380.44 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile is sourced from PubChem (CID 166480717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).