(Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile

C8H9N3 — CID 123503150

IUPAC(Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile
SMILES[H]/N=C(\C)C(=C)/C=C(\C#N)N=C
InChIInChI=1S/C8H9N3/c1-6(7(2)10)4-8(5-9)11-3/h4,10H,1,3H2,2H3/b8-4-,10-7+
InChIKeyLONCNYHFLCPGJH-WULZKXQJSA-N
MW147.18 g/mol
LogP1.69
Rot. Bonds3

About (Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile

(Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile (PubChem CID 123503150) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is (Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile.

Molecular Properties

Compound Name(Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile
PubChem CID123503150
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name(Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile
SMILES[H]/N=C(\C)C(=C)/C=C(\C#N)N=C
InChIInChI=1S/C8H9N3/c1-6(7(2)10)4-8(5-9)11-3/h4,10H,1,3H2,2H3/b8-4-,10-7+
InChIKeyLONCNYHFLCPGJH-WULZKXQJSA-N
XLogP1.69
TPSA60.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile?
The IUPAC name of (Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile (CID 123503150) is (Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile.
What is the SMILES notation for (Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile?
The canonical SMILES for (Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile is [H]/N=C(\C)C(=C)/C=C(\C#N)N=C.
What is the InChIKey of (Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile?
The InChIKey is LONCNYHFLCPGJH-WULZKXQJSA-N. The full InChI is InChI=1S/C8H9N3/c1-6(7(2)10)4-8(5-9)11-3/h4,10H,1,3H2,2H3/b8-4-,10-7+.
What are the key properties of (Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile?
(Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile has a molecular weight of 147.18 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile is sourced from PubChem (CID 123503150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).