4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile

C14H16N2O2 — CID 2769058

IUPAC4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)C=CN(C)C
InChIInChI=1S/C14H16N2O2/c1-11(14(17)8-9-16(2)3)18-13-6-4-12(10-15)5-7-13/h4-9,11H,1-3H3
InChIKeyACLQWJMVPLTPKF-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.97
Rot. Bonds5

About 4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile

4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile (PubChem CID 2769058) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile
PubChem CID2769058
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)C=CN(C)C
InChIInChI=1S/C14H16N2O2/c1-11(14(17)8-9-16(2)3)18-13-6-4-12(10-15)5-7-13/h4-9,11H,1-3H3
InChIKeyACLQWJMVPLTPKF-UHFFFAOYSA-N
XLogP1.97
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanophenoxy)-N,N-dimethylpropanamide
CID 17400502
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
1-(dimethylamino)-4-(3-methoxyphenoxy)pent-1-en-3-one
CID 2769037
(E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
CID 1489413
4-(3-oxopentan-2-yloxy)benzonitrile
CID 64866744
2-(4-cyanophenoxy)-N,N-diethylpropanamide
CID 43083146
(2R)-2-(4-cyanophenoxy)-N-methyl-N-phenylpropanamide
CID 40566840
2-[2-(4-cyanophenoxy)propanoyl-methylamino]acetic acid
CID 43092177
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 3597049

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile?
The IUPAC name of 4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile (CID 2769058) is 4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile is CC(Oc1ccc(C#N)cc1)C(=O)C=CN(C)C.
What is the InChIKey of 4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile?
The InChIKey is ACLQWJMVPLTPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11(14(17)8-9-16(2)3)18-13-6-4-12(10-15)5-7-13/h4-9,11H,1-3H3.
What are the key properties of 4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile?
4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile has a molecular weight of 244.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile is sourced from PubChem (CID 2769058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).