(3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one

C10H11Cl2NO — CID 89359215

IUPAC(3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one
SMILES[H]/N=C/C(=O)/C(C)=C/C(Cl)=C\C=C(/C)Cl
InChIInChI=1S/C10H11Cl2NO/c1-7(10(14)6-13)5-9(12)4-3-8(2)11/h3-6,13H,1-2H3/b7-5+,8-3+,9-4+,13-6+
InChIKeyUVYXXLYRLPWVLC-AVODHHKFSA-N
MW232.11 g/mol
LogP3.42
Rot. Bonds4

About (3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one

(3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one (PubChem CID 89359215) has the molecular formula C10H11Cl2NO and a molecular weight of 232.11 g/mol. Its IUPAC name is (3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one
PubChem CID89359215
Molecular FormulaC10H11Cl2NO
Molecular Weight232.11 g/mol
Exact Mass231.02
IUPAC Name(3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one
SMILES[H]/N=C/C(=O)/C(C)=C/C(Cl)=C\C=C(/C)Cl
InChIInChI=1S/C10H11Cl2NO/c1-7(10(14)6-13)5-9(12)4-3-8(2)11/h3-6,13H,1-2H3/b7-5+,8-3+,9-4+,13-6+
InChIKeyUVYXXLYRLPWVLC-AVODHHKFSA-N
XLogP3.42
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one?
The IUPAC name of (3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one (CID 89359215) is (3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one is [H]/N=C/C(=O)/C(C)=C/C(Cl)=C\C=C(/C)Cl.
What is the InChIKey of (3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one?
The InChIKey is UVYXXLYRLPWVLC-AVODHHKFSA-N. The full InChI is InChI=1S/C10H11Cl2NO/c1-7(10(14)6-13)5-9(12)4-3-8(2)11/h3-6,13H,1-2H3/b7-5+,8-3+,9-4+,13-6+.
What are the key properties of (3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one?
(3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one has a molecular weight of 232.11 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one is sourced from PubChem (CID 89359215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).