(2E)-2-ethylidene-3-iminopent-4-enenitrile

C7H8N2 — CID 123998682

IUPAC(2E)-2-ethylidene-3-iminopent-4-enenitrile
SMILES[H]/N=C(C=C)/C(C#N)=C\C
InChIInChI=1S/C7H8N2/c1-3-6(5-8)7(9)4-2/h3-4,9H,2H2,1H3/b6-3-,9-7+
InChIKeyXXQJKQKFBDEHIE-UATHGQSXSA-N
MW120.15 g/mol
LogP1.66
Rot. Bonds2

About (2E)-2-ethylidene-3-iminopent-4-enenitrile

(2E)-2-ethylidene-3-iminopent-4-enenitrile (PubChem CID 123998682) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is (2E)-2-ethylidene-3-iminopent-4-enenitrile.

Molecular Properties

Compound Name(2E)-2-ethylidene-3-iminopent-4-enenitrile
PubChem CID123998682
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name(2E)-2-ethylidene-3-iminopent-4-enenitrile
SMILES[H]/N=C(C=C)/C(C#N)=C\C
InChIInChI=1S/C7H8N2/c1-3-6(5-8)7(9)4-2/h3-4,9H,2H2,1H3/b6-3-,9-7+
InChIKeyXXQJKQKFBDEHIE-UATHGQSXSA-N
XLogP1.66
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.66
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

2,5-Diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile
CID 21218269
3,6-Diiminocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 21218270
(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile
CID 89013630
3,6-Diiminocyclohexa-1,4-diene-1-carbonitrile
CID 90003161
4-Ethanimidoyl-2-ethenylhexa-2,4-dienenitrile
CID 91137659
(E)-4-imino-3-methylpent-2-enenitrile
CID 118054344
(E)-2-ethanimidoylbut-2-enenitrile
CID 118615628
2-Ethanimidoyl-3-methylbut-2-enenitrile
CID 123280745
(E)-2-ethanimidoylpent-2-enenitrile
CID 123542289
(Z)-3-imino-2-methylhex-4-enenitrile
CID 123599459
3-Imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile
CID 123602743
4-Ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile
CID 123945901

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-3-iminopent-4-enenitrile?
The IUPAC name of (2E)-2-ethylidene-3-iminopent-4-enenitrile (CID 123998682) is (2E)-2-ethylidene-3-iminopent-4-enenitrile.
What is the SMILES notation for (2E)-2-ethylidene-3-iminopent-4-enenitrile?
The canonical SMILES for (2E)-2-ethylidene-3-iminopent-4-enenitrile is [H]/N=C(C=C)/C(C#N)=C\C.
What is the InChIKey of (2E)-2-ethylidene-3-iminopent-4-enenitrile?
The InChIKey is XXQJKQKFBDEHIE-UATHGQSXSA-N. The full InChI is InChI=1S/C7H8N2/c1-3-6(5-8)7(9)4-2/h3-4,9H,2H2,1H3/b6-3-,9-7+.
What are the key properties of (2E)-2-ethylidene-3-iminopent-4-enenitrile?
(2E)-2-ethylidene-3-iminopent-4-enenitrile has a molecular weight of 120.15 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-3-iminopent-4-enenitrile is sourced from PubChem (CID 123998682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).