(Z)-2-iminohex-3-enal

C6H9NO — CID 177053894

IUPAC(Z)-2-iminohex-3-enal
SMILES[H]/N=C(C=O)/C=C\CC
InChIInChI=1S/C6H9NO/c1-2-3-4-6(7)5-8/h3-5,7H,2H2,1H3/b4-3-,7-6-
InChIKeyZKQSIMQDCJZRGL-CWWKMNTPSA-N
MW111.14 g/mol
LogP1.17
Rot. Bonds3

About (Z)-2-iminohex-3-enal

(Z)-2-iminohex-3-enal (PubChem CID 177053894) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (Z)-2-iminohex-3-enal.

Molecular Properties

Compound Name(Z)-2-iminohex-3-enal
PubChem CID177053894
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(Z)-2-iminohex-3-enal
SMILES[H]/N=C(C=O)/C=C\CC
InChIInChI=1S/C6H9NO/c1-2-3-4-6(7)5-8/h3-5,7H,2H2,1H3/b4-3-,7-6-
InChIKeyZKQSIMQDCJZRGL-CWWKMNTPSA-N
XLogP1.17
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-iminohex-3-enal?
The IUPAC name of (Z)-2-iminohex-3-enal (CID 177053894) is (Z)-2-iminohex-3-enal.
What is the SMILES notation for (Z)-2-iminohex-3-enal?
The canonical SMILES for (Z)-2-iminohex-3-enal is [H]/N=C(C=O)/C=C\CC.
What is the InChIKey of (Z)-2-iminohex-3-enal?
The InChIKey is ZKQSIMQDCJZRGL-CWWKMNTPSA-N. The full InChI is InChI=1S/C6H9NO/c1-2-3-4-6(7)5-8/h3-5,7H,2H2,1H3/b4-3-,7-6-.
What are the key properties of (Z)-2-iminohex-3-enal?
(Z)-2-iminohex-3-enal has a molecular weight of 111.14 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-iminohex-3-enal is sourced from PubChem (CID 177053894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).