2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione

C12H22N4O2 — CID 67125118

IUPAC2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione
SMILESC=C1NCCCCNC(=O)C(=O)NCCCCN1
InChIInChI=1S/C12H22N4O2/c1-10-13-6-2-4-8-15-11(17)12(18)16-9-5-3-7-14-10/h13-14H,1-9H2,(H,15,17)(H,16,18)
InChIKeyUDWRBYYSEQSPRV-UHFFFAOYSA-N
MW254.33 g/mol
LogP-0.56
Rot. Bonds

About 2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione

2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione (PubChem CID 67125118) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione.

Molecular Properties

Compound Name2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione
PubChem CID67125118
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione
SMILESC=C1NCCCCNC(=O)C(=O)NCCCCN1
InChIInChI=1S/C12H22N4O2/c1-10-13-6-2-4-8-15-11(17)12(18)16-9-5-3-7-14-10/h13-14H,1-9H2,(H,15,17)(H,16,18)
InChIKeyUDWRBYYSEQSPRV-UHFFFAOYSA-N
XLogP-0.56
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione?
The IUPAC name of 2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione (CID 67125118) is 2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione.
What is the SMILES notation for 2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione?
The canonical SMILES for 2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione is C=C1NCCCCNC(=O)C(=O)NCCCCN1.
What is the InChIKey of 2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione?
The InChIKey is UDWRBYYSEQSPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-10-13-6-2-4-8-15-11(17)12(18)16-9-5-3-7-14-10/h13-14H,1-9H2,(H,15,17)(H,16,18).
What are the key properties of 2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione?
2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione has a molecular weight of 254.33 g/mol, XLogP of -0.56, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1,3,8,11-tetrazacyclopentadecane-9,10-dione is sourced from PubChem (CID 67125118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).