2-ethanimidoyl-3-methylbut-2-enenitrile

C7H10N2 — CID 123280745

IUPAC2-ethanimidoyl-3-methylbut-2-enenitrile
SMILES[H]/N=C(\C)C(C#N)=C(C)C
InChIInChI=1S/C7H10N2/c1-5(2)7(4-8)6(3)9/h9H,1-3H3/b9-6+
InChIKeyKNIUTVTYFDCLLZ-RMKNXTFCSA-N
MW122.17 g/mol
LogP1.89
Rot. Bonds1

About 2-ethanimidoyl-3-methylbut-2-enenitrile

2-ethanimidoyl-3-methylbut-2-enenitrile (PubChem CID 123280745) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 2-ethanimidoyl-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name2-ethanimidoyl-3-methylbut-2-enenitrile
PubChem CID123280745
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name2-ethanimidoyl-3-methylbut-2-enenitrile
SMILES[H]/N=C(\C)C(C#N)=C(C)C
InChIInChI=1S/C7H10N2/c1-5(2)7(4-8)6(3)9/h9H,1-3H3/b9-6+
InChIKeyKNIUTVTYFDCLLZ-RMKNXTFCSA-N
XLogP1.89
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile
CID 123288832
(E)-4-imino-2-methylpent-2-enenitrile
CID 145089299
(Z)-2,3-bis(prop-1-en-2-yl)but-2-enedinitrile
CID 145301363
(2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile
CID 142085260
2-iminopropanimidamide
CID 174066114
3-iminobutan-2-one;hydrochloride
CID 91594122
2,3-dimethylbut-2-enenitrile
CID 15561851
3-imino-2-methylbutanenitrile
CID 54304607
N-cyano-N-methylethanimidamide
CID 11629589
3-N-methylbutane-2,3-diimine
CID 58796730
3,4,4-trifluorobut-3-en-2-imine
CID 58488810
(Z)-but-2-enimidoyl cyanide
CID 123741154

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-3-methylbut-2-enenitrile?
The IUPAC name of 2-ethanimidoyl-3-methylbut-2-enenitrile (CID 123280745) is 2-ethanimidoyl-3-methylbut-2-enenitrile.
What is the SMILES notation for 2-ethanimidoyl-3-methylbut-2-enenitrile?
The canonical SMILES for 2-ethanimidoyl-3-methylbut-2-enenitrile is [H]/N=C(\C)C(C#N)=C(C)C.
What is the InChIKey of 2-ethanimidoyl-3-methylbut-2-enenitrile?
The InChIKey is KNIUTVTYFDCLLZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C7H10N2/c1-5(2)7(4-8)6(3)9/h9H,1-3H3/b9-6+.
What are the key properties of 2-ethanimidoyl-3-methylbut-2-enenitrile?
2-ethanimidoyl-3-methylbut-2-enenitrile has a molecular weight of 122.17 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-3-methylbut-2-enenitrile is sourced from PubChem (CID 123280745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).