2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone

C14H20N4O3 — CID 134533058

IUPAC2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone
SMILESO=C=CN1CCNCCN(C=C=O)CCN(C=C=O)CC1
InChIInChI=1S/C14H20N4O3/c19-12-9-16-3-1-15-2-4-17(10-13-20)6-8-18(7-5-16)11-14-21/h9-11,15H,1-8H2
InChIKeyAVEXAMDLNSEFNE-UHFFFAOYSA-N
MW292.34 g/mol
LogP-1.47
Rot. Bonds3

About 2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone

2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone (PubChem CID 134533058) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone.

Molecular Properties

Compound Name2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone
PubChem CID134533058
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone
SMILESO=C=CN1CCNCCN(C=C=O)CCN(C=C=O)CC1
InChIInChI=1S/C14H20N4O3/c19-12-9-16-3-1-15-2-4-17(10-13-20)6-8-18(7-5-16)11-14-21/h9-11,15H,1-8H2
InChIKeyAVEXAMDLNSEFNE-UHFFFAOYSA-N
XLogP-1.47
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone?
The IUPAC name of 2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone (CID 134533058) is 2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone.
What is the SMILES notation for 2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone?
The canonical SMILES for 2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone is O=C=CN1CCNCCN(C=C=O)CCN(C=C=O)CC1.
What is the InChIKey of 2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone?
The InChIKey is AVEXAMDLNSEFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c19-12-9-16-3-1-15-2-4-17(10-13-20)6-8-18(7-5-16)11-14-21/h9-11,15H,1-8H2.
What are the key properties of 2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone?
2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone has a molecular weight of 292.34 g/mol, XLogP of -1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(2-oxoethenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethenone is sourced from PubChem (CID 134533058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).