(1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one

C15H16N4O — CID 127038900

IUPAC(1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C
InChIInChI=1S/C15H16N4O/c1-18-11-9-16-14(18)6-4-3-5-13(20)7-8-15-17-10-12-19(15)2/h3-12H,1-2H3/b5-3+,6-4+,8-7+
InChIKeyXELFWIBDIXOSQU-NKYSMPERSA-N
MW268.32 g/mol
LogP2.01
Rot. Bonds5

About (1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one

(1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one (PubChem CID 127038900) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one
PubChem CID127038900
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name(1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C
InChIInChI=1S/C15H16N4O/c1-18-11-9-16-14(18)6-4-3-5-13(20)7-8-15-17-10-12-19(15)2/h3-12H,1-2H3/b5-3+,6-4+,8-7+
InChIKeyXELFWIBDIXOSQU-NKYSMPERSA-N
XLogP2.01
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one (CID 127038900) is (1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one is Cn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C.
What is the InChIKey of (1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The InChIKey is XELFWIBDIXOSQU-NKYSMPERSA-N. The full InChI is InChI=1S/C15H16N4O/c1-18-11-9-16-14(18)6-4-3-5-13(20)7-8-15-17-10-12-19(15)2/h3-12H,1-2H3/b5-3+,6-4+,8-7+.
What are the key properties of (1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one has a molecular weight of 268.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-1,7-bis(1-methylimidazol-2-yl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 127038900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).