(E)-4-chloro-5-imino-2-methylidenepent-3-enal

C6H6ClNO — CID 89410445

IUPAC(E)-4-chloro-5-imino-2-methylidenepent-3-enal
SMILES[H]/N=C/C(Cl)=C\C(=C)C=O
InChIInChI=1S/C6H6ClNO/c1-5(4-9)2-6(7)3-8/h2-4,8H,1H2/b6-2+,8-3+
InChIKeySNSTVQLRYVFTRT-YALUOGEHSA-N
MW143.57 g/mol
LogP1.51
Rot. Bonds3

About (E)-4-chloro-5-imino-2-methylidenepent-3-enal

(E)-4-chloro-5-imino-2-methylidenepent-3-enal (PubChem CID 89410445) has the molecular formula C6H6ClNO and a molecular weight of 143.57 g/mol. Its IUPAC name is (E)-4-chloro-5-imino-2-methylidenepent-3-enal.

Molecular Properties

Compound Name(E)-4-chloro-5-imino-2-methylidenepent-3-enal
PubChem CID89410445
Molecular FormulaC6H6ClNO
Molecular Weight143.57 g/mol
Exact Mass143.01
IUPAC Name(E)-4-chloro-5-imino-2-methylidenepent-3-enal
SMILES[H]/N=C/C(Cl)=C\C(=C)C=O
InChIInChI=1S/C6H6ClNO/c1-5(4-9)2-6(7)3-8/h2-4,8H,1H2/b6-2+,8-3+
InChIKeySNSTVQLRYVFTRT-YALUOGEHSA-N
XLogP1.51
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.57
LogP ≤ 51.51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-5-imino-2-methylidenepent-3-enal?
The IUPAC name of (E)-4-chloro-5-imino-2-methylidenepent-3-enal (CID 89410445) is (E)-4-chloro-5-imino-2-methylidenepent-3-enal.
What is the SMILES notation for (E)-4-chloro-5-imino-2-methylidenepent-3-enal?
The canonical SMILES for (E)-4-chloro-5-imino-2-methylidenepent-3-enal is [H]/N=C/C(Cl)=C\C(=C)C=O.
What is the InChIKey of (E)-4-chloro-5-imino-2-methylidenepent-3-enal?
The InChIKey is SNSTVQLRYVFTRT-YALUOGEHSA-N. The full InChI is InChI=1S/C6H6ClNO/c1-5(4-9)2-6(7)3-8/h2-4,8H,1H2/b6-2+,8-3+.
What are the key properties of (E)-4-chloro-5-imino-2-methylidenepent-3-enal?
(E)-4-chloro-5-imino-2-methylidenepent-3-enal has a molecular weight of 143.57 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-5-imino-2-methylidenepent-3-enal is sourced from PubChem (CID 89410445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).