(4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one

C11H12ClNO — CID 123243462

IUPAC(4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one
SMILES[H]/N=C/C(=C)C(=O)/C=C(C)\C=C(\Cl)C=C
InChIInChI=1S/C11H12ClNO/c1-4-10(12)5-8(2)6-11(14)9(3)7-13/h4-7,13H,1,3H2,2H3/b8-6-,10-5+,13-7+
InChIKeyBNSSNUXOEBNACD-FVRHXCRMSA-N
MW209.68 g/mol
LogP3.02
Rot. Bonds5

About (4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one

(4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one (PubChem CID 123243462) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is (4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one.

Molecular Properties

Compound Name(4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one
PubChem CID123243462
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name(4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one
SMILES[H]/N=C/C(=C)C(=O)/C=C(C)\C=C(\Cl)C=C
InChIInChI=1S/C11H12ClNO/c1-4-10(12)5-8(2)6-11(14)9(3)7-13/h4-7,13H,1,3H2,2H3/b8-6-,10-5+,13-7+
InChIKeyBNSSNUXOEBNACD-FVRHXCRMSA-N
XLogP3.02
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-Methanimidoylcyclohexa-2,4-dien-1-one
CID 20454087
(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one
CID 89171237
(3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one
CID 89359215
3-Ethenyl-5-iminopent-3-en-2-one
CID 91370659
1-[2-(2-Methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone
CID 91414705
(4Z,6Z)-4-methanimidoylocta-4,6-dien-2-one
CID 117810351
(3E,5Z)-7-imino-5-methylhepta-3,5-dien-2-one
CID 118396571
(3E,5Z)-3-methanimidoylhepta-3,5-dien-2-one
CID 118491792
(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one
CID 118500797
(E,3E)-3-(2-iminoethylidene)hex-4-en-2-one
CID 121486290
(E)-3-methanimidoyl-5-methylhept-3-en-2-one
CID 123648292
8-Chloro-2-methanimidoyldeca-1,7,9-trien-3-one
CID 123698294

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one?
The IUPAC name of (4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one (CID 123243462) is (4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one.
What is the SMILES notation for (4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one?
The canonical SMILES for (4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one is [H]/N=C/C(=C)C(=O)/C=C(C)\C=C(\Cl)C=C.
What is the InChIKey of (4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one?
The InChIKey is BNSSNUXOEBNACD-FVRHXCRMSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-4-10(12)5-8(2)6-11(14)9(3)7-13/h4-7,13H,1,3H2,2H3/b8-6-,10-5+,13-7+.
What are the key properties of (4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one?
(4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one has a molecular weight of 209.68 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one is sourced from PubChem (CID 123243462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).