(1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine

C11H13N5O — CID 146014698

IUPAC(1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine
SMILES[H]/N=C(N)/N=C1\NC(=O)CCN1c1ccccc1
InChIInChI=1S/C11H13N5O/c12-10(13)15-11-14-9(17)6-7-16(11)8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,17)
InChIKeyXZBAFUNMCLNJAM-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.26
Rot. Bonds1

About (1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine

(1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine (PubChem CID 146014698) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is (1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine.

Molecular Properties

Compound Name(1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine
PubChem CID146014698
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name(1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine
SMILES[H]/N=C(N)/N=C1\NC(=O)CCN1c1ccccc1
InChIInChI=1S/C11H13N5O/c12-10(13)15-11-14-9(17)6-7-16(11)8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,17)
InChIKeyXZBAFUNMCLNJAM-UHFFFAOYSA-N
XLogP0.26
TPSA94.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine?
The IUPAC name of (1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine (CID 146014698) is (1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine.
What is the SMILES notation for (1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine?
The canonical SMILES for (1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine is [H]/N=C(N)/N=C1\NC(=O)CCN1c1ccccc1.
What is the InChIKey of (1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine?
The InChIKey is XZBAFUNMCLNJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c12-10(13)15-11-14-9(17)6-7-16(11)8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,17).
What are the key properties of (1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine?
(1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine has a molecular weight of 231.26 g/mol, XLogP of 0.26, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(4-oxo-1-phenyl-1,3-diazinan-2-ylidene)guanidine is sourced from PubChem (CID 146014698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).