3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile

C17H11NO3 — CID 160717231

IUPAC3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile
SMILESN#CCCOc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11NO3/c18-9-4-10-21-14-8-3-7-13-15(14)17(20)12-6-2-1-5-11(12)16(13)19/h1-3,5-8H,4,10H2
InChIKeyRSQCBAPUDHODMQ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.75
Rot. Bonds3

About 3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile

3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile (PubChem CID 160717231) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile.

Molecular Properties

Compound Name3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile
PubChem CID160717231
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile
SMILESN#CCCOc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11NO3/c18-9-4-10-21-14-8-3-7-13-15(14)17(20)12-6-2-1-5-11(12)16(13)19/h1-3,5-8H,4,10H2
InChIKeyRSQCBAPUDHODMQ-UHFFFAOYSA-N
XLogP2.75
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699
2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid
CID 142419416
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anthracene-9,10-dione
CID 14472276
1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]anthracene-9,10-dione
CID 100997367
1,8-bis(3-iodopropoxy)anthracene-9,10-dione
CID 634217
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
1-[2-[1-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anthracene-9,10-dione
CID 134268269
1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
CID 13423602
1-(3-methylbut-2-enoxy)anthracene-9,10-dione
CID 86244771
3-(2-ethoxyphenoxy)propanenitrile
CID 2345484
4-(2-phenylphenoxy)butanenitrile
CID 14751947
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328

Frequently Asked Questions

What is the IUPAC name of 3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile?
The IUPAC name of 3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile (CID 160717231) is 3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile.
What is the SMILES notation for 3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile?
The canonical SMILES for 3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile is N#CCCOc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile?
The InChIKey is RSQCBAPUDHODMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c18-9-4-10-21-14-8-3-7-13-15(14)17(20)12-6-2-1-5-11(12)16(13)19/h1-3,5-8H,4,10H2.
What are the key properties of 3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile?
3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile has a molecular weight of 277.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile is sourced from PubChem (CID 160717231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).