3-chloro-2-methylidene-5-methyliminopent-3-enal

C7H8ClNO — CID 123571509

IUPAC3-chloro-2-methylidene-5-methyliminopent-3-enal
SMILESC=C(C=O)C(Cl)=C/C=N/C
InChIInChI=1S/C7H8ClNO/c1-6(5-10)7(8)3-4-9-2/h3-5H,1H2,2H3/b7-3?,9-4+
InChIKeyYJUHAUJZDUEQDP-GEOWGDAKSA-N
MW157.60 g/mol
LogP1.56
Rot. Bonds3

About 3-chloro-2-methylidene-5-methyliminopent-3-enal

3-chloro-2-methylidene-5-methyliminopent-3-enal (PubChem CID 123571509) has the molecular formula C7H8ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is 3-chloro-2-methylidene-5-methyliminopent-3-enal.

Molecular Properties

Compound Name3-chloro-2-methylidene-5-methyliminopent-3-enal
PubChem CID123571509
Molecular FormulaC7H8ClNO
Molecular Weight157.60 g/mol
Exact Mass157.03
IUPAC Name3-chloro-2-methylidene-5-methyliminopent-3-enal
SMILESC=C(C=O)C(Cl)=C/C=N/C
InChIInChI=1S/C7H8ClNO/c1-6(5-10)7(8)3-4-9-2/h3-5H,1H2,2H3/b7-3?,9-4+
InChIKeyYJUHAUJZDUEQDP-GEOWGDAKSA-N
XLogP1.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 51.56
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 3-chloro-2-methylidene-5-methyliminopent-3-enal?
The IUPAC name of 3-chloro-2-methylidene-5-methyliminopent-3-enal (CID 123571509) is 3-chloro-2-methylidene-5-methyliminopent-3-enal.
What is the SMILES notation for 3-chloro-2-methylidene-5-methyliminopent-3-enal?
The canonical SMILES for 3-chloro-2-methylidene-5-methyliminopent-3-enal is C=C(C=O)C(Cl)=C/C=N/C.
What is the InChIKey of 3-chloro-2-methylidene-5-methyliminopent-3-enal?
The InChIKey is YJUHAUJZDUEQDP-GEOWGDAKSA-N. The full InChI is InChI=1S/C7H8ClNO/c1-6(5-10)7(8)3-4-9-2/h3-5H,1H2,2H3/b7-3?,9-4+.
What are the key properties of 3-chloro-2-methylidene-5-methyliminopent-3-enal?
3-chloro-2-methylidene-5-methyliminopent-3-enal has a molecular weight of 157.60 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylidene-5-methyliminopent-3-enal is sourced from PubChem (CID 123571509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).