2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile

C20H17NO6 — CID 163493990

IUPAC2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile
SMILESCOCOc1ccc(OCOC)c2c1C(=O)c1ccc(CC#N)cc1C2=O
InChIInChI=1S/C20H17NO6/c1-24-10-26-15-5-6-16(27-11-25-2)18-17(15)19(22)13-4-3-12(7-8-21)9-14(13)20(18)23/h3-6,9H,7,10-11H2,1-2H3
InChIKeyCPCIZLSTLDWHDJ-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.49
Rot. Bonds7

About 2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile

2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile (PubChem CID 163493990) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile
PubChem CID163493990
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile
SMILESCOCOc1ccc(OCOC)c2c1C(=O)c1ccc(CC#N)cc1C2=O
InChIInChI=1S/C20H17NO6/c1-24-10-26-15-5-6-16(27-11-25-2)18-17(15)19(22)13-4-3-12(7-8-21)9-14(13)20(18)23/h3-6,9H,7,10-11H2,1-2H3
InChIKeyCPCIZLSTLDWHDJ-UHFFFAOYSA-N
XLogP2.49
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile?
The IUPAC name of 2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile (CID 163493990) is 2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile.
What is the SMILES notation for 2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile?
The canonical SMILES for 2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile is COCOc1ccc(OCOC)c2c1C(=O)c1ccc(CC#N)cc1C2=O.
What is the InChIKey of 2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile?
The InChIKey is CPCIZLSTLDWHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-24-10-26-15-5-6-16(27-11-25-2)18-17(15)19(22)13-4-3-12(7-8-21)9-14(13)20(18)23/h3-6,9H,7,10-11H2,1-2H3.
What are the key properties of 2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile?
2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile has a molecular weight of 367.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,8-bis(methoxymethoxy)-9,10-dioxoanthracen-2-yl]acetonitrile is sourced from PubChem (CID 163493990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).