(E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile

C8H10N4O — CID 90112074

IUPAC(E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
SMILESCc1noc(/C(C#N)=C/N(C)C)n1
InChIInChI=1S/C8H10N4O/c1-6-10-8(13-11-6)7(4-9)5-12(2)3/h5H,1-3H3/b7-5+
InChIKeyBWUXDFMRRODAAP-FNORWQNLSA-N
MW178.19 g/mol
LogP0.80
Rot. Bonds2

About (E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile

(E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile (PubChem CID 90112074) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
PubChem CID90112074
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name(E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
SMILESCc1noc(/C(C#N)=C/N(C)C)n1
InChIInChI=1S/C8H10N4O/c1-6-10-8(13-11-6)7(4-9)5-12(2)3/h5H,1-3H3/b7-5+
InChIKeyBWUXDFMRRODAAP-FNORWQNLSA-N
XLogP0.80
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)acrylonitrile
CID 90112073
3-(Dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 123827772
1-Ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 35825503
1-Ethyl-2,4-dioxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-5-carbonitrile
CID 36825553
1,3-Dimethyl-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-2,6-dioxopyrimidine-5-carbonitrile
CID 75401536
1-[2-(3-Methyl-[1,2,4]oxadiazol-5-yl)-ethyl]-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbonitrile
CID 102537316
1-[2-(5-Methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 106422274
1-[2-(3-Tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 132313428
1-Ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 133913714
2-(3-Methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile
CID 143271013

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile (CID 90112074) is (E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is Cc1noc(/C(C#N)=C/N(C)C)n1.
What is the InChIKey of (E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The InChIKey is BWUXDFMRRODAAP-FNORWQNLSA-N. The full InChI is InChI=1S/C8H10N4O/c1-6-10-8(13-11-6)7(4-9)5-12(2)3/h5H,1-3H3/b7-5+.
What are the key properties of (E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
(E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile has a molecular weight of 178.19 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 90112074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).