3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile

C10H9NO2 — CID 130029790

IUPAC3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile
SMILESCC1=CC(=O)C(CCC#N)=CC1=O
InChIInChI=1S/C10H9NO2/c1-7-5-10(13)8(3-2-4-11)6-9(7)12/h5-6H,2-3H2,1H3
InChIKeyOPUIKQXHKVLGGJ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.31
Rot. Bonds2

About 3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile

3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile (PubChem CID 130029790) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile
PubChem CID130029790
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile
SMILESCC1=CC(=O)C(CCC#N)=CC1=O
InChIInChI=1S/C10H9NO2/c1-7-5-10(13)8(3-2-4-11)6-9(7)12/h5-6H,2-3H2,1H3
InChIKeyOPUIKQXHKVLGGJ-UHFFFAOYSA-N
XLogP1.31
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

6-Oxocyclohex-1-enecarbonitrile
CID 11018851
2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-propyl-
CID 10678584
7-Methyl-5-oxooct-6-enenitrile
CID 88726977
(6E)-5-oxo-6-octenenitrile
CID 11423627
6-(6-Oxocyclohexen-1-yl)hex-5-ynenitrile
CID 11846779
3-(4-Methyl-6-oxocyclohexen-1-yl)propanenitrile
CID 14287586
(R)-3-(4-methyl-6-oxocyclohex-1-en-1-yl)propanenitrile
CID 14287587
(E)-6-oxonon-7-enenitrile
CID 101091125
2-(6-Oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile
CID 123595800
4-Oxo-2-propylhex-2-enenitrile
CID 134970629
Pseudo-ortho-(E)-12,14-dioxobicyclo<8.2.2>tetradeca-1(13),5,10-triene-5,6-dicarbonitrile
CID 5371986
(2Z)-2-(2-oxocyclohexylidene)acetonitrile
CID 10510902

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile?
The IUPAC name of 3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile (CID 130029790) is 3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile?
The canonical SMILES for 3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile is CC1=CC(=O)C(CCC#N)=CC1=O.
What is the InChIKey of 3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile?
The InChIKey is OPUIKQXHKVLGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-5-10(13)8(3-2-4-11)6-9(7)12/h5-6H,2-3H2,1H3.
What are the key properties of 3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile?
3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile has a molecular weight of 175.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanenitrile is sourced from PubChem (CID 130029790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).