ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione

C11H18N2O3 — CID 172605125

IUPACethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione
SMILESC=C/C(=C(\C)O)N1CCC(=O)NC1=O.CC
InChIInChI=1S/C9H12N2O3.C2H6/c1-3-7(6(2)12)11-5-4-8(13)10-9(11)14;1-2/h3,12H,1,4-5H2,2H3,(H,10,13,14);1-2H3/b7-6-;
InChIKeyRPRJDDRYEACMFQ-NAFXZHHSSA-N
MW226.28 g/mol
LogP1.93
Rot. Bonds2

About ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione

ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 172605125) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Nameethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione
PubChem CID172605125
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione
SMILESC=C/C(=C(\C)O)N1CCC(=O)NC1=O.CC
InChIInChI=1S/C9H12N2O3.C2H6/c1-3-7(6(2)12)11-5-4-8(13)10-9(11)14;1-2/h3,12H,1,4-5H2,2H3,(H,10,13,14);1-2H3/b7-6-;
InChIKeyRPRJDDRYEACMFQ-NAFXZHHSSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione (CID 172605125) is ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione is C=C/C(=C(\C)O)N1CCC(=O)NC1=O.CC.
What is the InChIKey of ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is RPRJDDRYEACMFQ-NAFXZHHSSA-N. The full InChI is InChI=1S/C9H12N2O3.C2H6/c1-3-7(6(2)12)11-5-4-8(13)10-9(11)14;1-2/h3,12H,1,4-5H2,2H3,(H,10,13,14);1-2H3/b7-6-;.
What are the key properties of ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione?
ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 226.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3Z)-4-hydroxypenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172605125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).