(Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile

C9H12N2 — CID 163758840

IUPAC(Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile
SMILESC/C=C(C)\C(C#N)=C/N=C/C
InChIInChI=1S/C9H12N2/c1-4-8(3)9(6-10)7-11-5-2/h4-5,7H,1-3H3/b8-4-,9-7-,11-5+
InChIKeyLWKNYIFZYQHUMV-XPGJCGQUSA-N
MW148.21 g/mol
LogP2.45
Rot. Bonds2

About (Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile

(Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile (PubChem CID 163758840) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile.

Molecular Properties

Compound Name(Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile
PubChem CID163758840
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile
SMILESC/C=C(C)\C(C#N)=C/N=C/C
InChIInChI=1S/C9H12N2/c1-4-8(3)9(6-10)7-11-5-2/h4-5,7H,1-3H3/b8-4-,9-7-,11-5+
InChIKeyLWKNYIFZYQHUMV-XPGJCGQUSA-N
XLogP2.45
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(ethylideneamino)methylidene]-3-methyl-3-(propan-2-ylamino)butanenitrile
CID 154937300
ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile
CID 143322021
2-butylidene-3-ethylidenebutanedinitrile
CID 54047697
N-(2-fluoroprop-1-enyl)ethanimine
CID 123691073
N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine
CID 123892997
(Z)-2-cyano-N'-methylbut-2-enimidamide
CID 144543745
cyano 2-methylbut-2-enoate
CID 154195789
(E)-2-cyanobut-2-enamide
CID 88621085
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003
1-(ethylideneamino)prop-1-en-2-yl-methylidyneazanium
CID 123472643
2-(ethylideneamino)prop-2-enenitrile
CID 145493819
(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile
CID 146260017

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile?
The IUPAC name of (Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile (CID 163758840) is (Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile.
What is the SMILES notation for (Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile?
The canonical SMILES for (Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile is C/C=C(C)\C(C#N)=C/N=C/C.
What is the InChIKey of (Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile?
The InChIKey is LWKNYIFZYQHUMV-XPGJCGQUSA-N. The full InChI is InChI=1S/C9H12N2/c1-4-8(3)9(6-10)7-11-5-2/h4-5,7H,1-3H3/b8-4-,9-7-,11-5+.
What are the key properties of (Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile?
(Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile has a molecular weight of 148.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile is sourced from PubChem (CID 163758840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).