(2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal

C10H13NO — CID 173086804

IUPAC(2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal
SMILES[H]/N=C/C(CC=C)=C(\C=O)CC=C
InChIInChI=1S/C10H13NO/c1-3-5-9(7-11)10(8-12)6-4-2/h3-4,7-8,11H,1-2,5-6H2/b10-9-,11-7+
InChIKeyOUJCNDZEXNMGHL-IRLYEXJDSA-N
MW163.22 g/mol
LogP2.28
Rot. Bonds6

About (2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal

(2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal (PubChem CID 173086804) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal.

Molecular Properties

Compound Name(2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal
PubChem CID173086804
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal
SMILES[H]/N=C/C(CC=C)=C(\C=O)CC=C
InChIInChI=1S/C10H13NO/c1-3-5-9(7-11)10(8-12)6-4-2/h3-4,7-8,11H,1-2,5-6H2/b10-9-,11-7+
InChIKeyOUJCNDZEXNMGHL-IRLYEXJDSA-N
XLogP2.28
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal?
The IUPAC name of (2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal (CID 173086804) is (2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal.
What is the SMILES notation for (2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal?
The canonical SMILES for (2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal is [H]/N=C/C(CC=C)=C(\C=O)CC=C.
What is the InChIKey of (2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal?
The InChIKey is OUJCNDZEXNMGHL-IRLYEXJDSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-5-9(7-11)10(8-12)6-4-2/h3-4,7-8,11H,1-2,5-6H2/b10-9-,11-7+.
What are the key properties of (2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal?
(2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal has a molecular weight of 163.22 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methanimidoyl-2-prop-2-enylhexa-2,5-dienal is sourced from PubChem (CID 173086804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).