(3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one

C13H18N2O4 — CID 98526551

IUPAC(3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one
SMILESO=C1OCC/C1=C/NCCCN/C=C1/CCOC1=O
InChIInChI=1S/C13H18N2O4/c16-12-10(2-6-18-12)8-14-4-1-5-15-9-11-3-7-19-13(11)17/h8-9,14-15H,1-7H2/b10-8-,11-9-
InChIKeyPFHXZJCFODGLEB-WGEIWTTOSA-N
MW266.30 g/mol
LogP0.22
Rot. Bonds6

About (3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one

(3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one (PubChem CID 98526551) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one
PubChem CID98526551
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one
SMILESO=C1OCC/C1=C/NCCCN/C=C1/CCOC1=O
InChIInChI=1S/C13H18N2O4/c16-12-10(2-6-18-12)8-14-4-1-5-15-9-11-3-7-19-13(11)17/h8-9,14-15H,1-7H2/b10-8-,11-9-
InChIKeyPFHXZJCFODGLEB-WGEIWTTOSA-N
XLogP0.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one?
The IUPAC name of (3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one (CID 98526551) is (3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one.
What is the SMILES notation for (3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one?
The canonical SMILES for (3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one is O=C1OCC/C1=C/NCCCN/C=C1/CCOC1=O.
What is the InChIKey of (3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one?
The InChIKey is PFHXZJCFODGLEB-WGEIWTTOSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-12-10(2-6-18-12)8-14-4-1-5-15-9-11-3-7-19-13(11)17/h8-9,14-15H,1-7H2/b10-8-,11-9-.
What are the key properties of (3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one?
(3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one has a molecular weight of 266.30 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-[[(Z)-(2-oxooxolan-3-ylidene)methyl]amino]propylamino]methylidene]oxolan-2-one is sourced from PubChem (CID 98526551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).