5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one

C8H11N3O — CID 146849869

IUPAC5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one
SMILES[H]/N=C1\C=CN(CC=C)CC(=O)N1
InChIInChI=1S/C8H11N3O/c1-2-4-11-5-3-7(9)10-8(12)6-11/h2-3,5H,1,4,6H2,(H2,9,10,12)
InChIKeySIJCGXPXDWHJOV-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.10
Rot. Bonds2

About 5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one

5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one (PubChem CID 146849869) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one.

Molecular Properties

Compound Name5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one
PubChem CID146849869
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one
SMILES[H]/N=C1\C=CN(CC=C)CC(=O)N1
InChIInChI=1S/C8H11N3O/c1-2-4-11-5-3-7(9)10-8(12)6-11/h2-3,5H,1,4,6H2,(H2,9,10,12)
InChIKeySIJCGXPXDWHJOV-UHFFFAOYSA-N
XLogP0.10
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one?
The IUPAC name of 5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one (CID 146849869) is 5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one.
What is the SMILES notation for 5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one?
The canonical SMILES for 5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one is [H]/N=C1\C=CN(CC=C)CC(=O)N1.
What is the InChIKey of 5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one?
The InChIKey is SIJCGXPXDWHJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-2-4-11-5-3-7(9)10-8(12)6-11/h2-3,5H,1,4,6H2,(H2,9,10,12).
What are the key properties of 5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one?
5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one has a molecular weight of 165.20 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-1-prop-2-enyl-2H-1,4-diazepin-3-one is sourced from PubChem (CID 146849869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).