(2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal

C6H6ClNO — CID 176971951

IUPAC(2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal
SMILESC=C/C(Cl)=C(/C=O)N=C
InChIInChI=1S/C6H6ClNO/c1-3-5(7)6(4-9)8-2/h3-4H,1-2H2/b6-5+
InChIKeyHMRRMDKBOATAIN-AATRIKPKSA-N
MW143.57 g/mol
LogP1.52
Rot. Bonds3

About (2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal

(2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal (PubChem CID 176971951) has the molecular formula C6H6ClNO and a molecular weight of 143.57 g/mol. Its IUPAC name is (2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal
PubChem CID176971951
Molecular FormulaC6H6ClNO
Molecular Weight143.57 g/mol
Exact Mass143.01
IUPAC Name(2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal
SMILESC=C/C(Cl)=C(/C=O)N=C
InChIInChI=1S/C6H6ClNO/c1-3-5(7)6(4-9)8-2/h3-4H,1-2H2/b6-5+
InChIKeyHMRRMDKBOATAIN-AATRIKPKSA-N
XLogP1.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.57
LogP ≤ 51.52
H-Bond Donors ≤ 50
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 (2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal?
The IUPAC name of (2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal (CID 176971951) is (2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal.
What is the SMILES notation for (2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal?
The canonical SMILES for (2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal is C=C/C(Cl)=C(/C=O)N=C.
What is the InChIKey of (2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal?
The InChIKey is HMRRMDKBOATAIN-AATRIKPKSA-N. The full InChI is InChI=1S/C6H6ClNO/c1-3-5(7)6(4-9)8-2/h3-4H,1-2H2/b6-5+.
What are the key properties of (2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal?
(2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal has a molecular weight of 143.57 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-chloro-2-(methylideneamino)penta-2,4-dienal is sourced from PubChem (CID 176971951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).