(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane

C11H19N3O — CID 144593074

IUPAC(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane
SMILESC/C=C1/C=NC(N)C(=O)N/C1=C/C.CC
InChIInChI=1S/C9H13N3O.C2H6/c1-3-6-5-11-8(10)9(13)12-7(6)4-2;1-2/h3-5,8H,10H2,1-2H3,(H,12,13);1-2H3/b6-3-,7-4+;
InChIKeyKHLVMFOXYAGODR-SMNOYOBLSA-N
MW209.29 g/mol
LogP1.35
Rot. Bonds

About (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane

(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane (PubChem CID 144593074) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane.

Molecular Properties

Compound Name(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane
PubChem CID144593074
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane
SMILESC/C=C1/C=NC(N)C(=O)N/C1=C/C.CC
InChIInChI=1S/C9H13N3O.C2H6/c1-3-6-5-11-8(10)9(13)12-7(6)4-2;1-2/h3-5,8H,10H2,1-2H3,(H,12,13);1-2H3/b6-3-,7-4+;
InChIKeyKHLVMFOXYAGODR-SMNOYOBLSA-N
XLogP1.35
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane?
The IUPAC name of (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane (CID 144593074) is (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane.
What is the SMILES notation for (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane?
The canonical SMILES for (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane is C/C=C1/C=NC(N)C(=O)N/C1=C/C.CC.
What is the InChIKey of (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane?
The InChIKey is KHLVMFOXYAGODR-SMNOYOBLSA-N. The full InChI is InChI=1S/C9H13N3O.C2H6/c1-3-6-5-11-8(10)9(13)12-7(6)4-2;1-2/h3-5,8H,10H2,1-2H3,(H,12,13);1-2H3/b6-3-,7-4+;.
What are the key properties of (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane?
(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane has a molecular weight of 209.29 g/mol, XLogP of 1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one;ethane is sourced from PubChem (CID 144593074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).