8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one

C11H14ClNO — CID 123698294

IUPAC8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one
SMILES[H]/N=C/C(=C)C(=O)CCCC=C(Cl)C=C
InChIInChI=1S/C11H14ClNO/c1-3-10(12)6-4-5-7-11(14)9(2)8-13/h3,6,8,13H,1-2,4-5,7H2/b10-6?,13-8+
InChIKeyNPWSMXXCHIKHRU-FUKGFPAKSA-N
MW211.69 g/mol
LogP3.24
Rot. Bonds7

About 8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one

8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one (PubChem CID 123698294) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one.

Molecular Properties

Compound Name8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one
PubChem CID123698294
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one
SMILES[H]/N=C/C(=C)C(=O)CCCC=C(Cl)C=C
InChIInChI=1S/C11H14ClNO/c1-3-10(12)6-4-5-7-11(14)9(2)8-13/h3,6,8,13H,1-2,4-5,7H2/b10-6?,13-8+
InChIKeyNPWSMXXCHIKHRU-FUKGFPAKSA-N
XLogP3.24
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

8-Chloro-1-iminodeca-7,9-dien-3-one
CID 123240404
(4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one
CID 123243462
5-Ethenyl-1-iminohept-5-en-2-one
CID 123378574
(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one
CID 130369909
(Z)-4-methanimidoyl-3-methylidenehex-4-en-2-one
CID 156799750

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one?
The IUPAC name of 8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one (CID 123698294) is 8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one.
What is the SMILES notation for 8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one?
The canonical SMILES for 8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one is [H]/N=C/C(=C)C(=O)CCCC=C(Cl)C=C.
What is the InChIKey of 8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one?
The InChIKey is NPWSMXXCHIKHRU-FUKGFPAKSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-3-10(12)6-4-5-7-11(14)9(2)8-13/h3,6,8,13H,1-2,4-5,7H2/b10-6?,13-8+.
What are the key properties of 8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one?
8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one has a molecular weight of 211.69 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methanimidoyldeca-1,7,9-trien-3-one is sourced from PubChem (CID 123698294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).