6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one

C10H10ClN3O — CID 171808929

IUPAC6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one
SMILESC=Cc1cc2c(c(Cl)n1)NCCC(=O)N2
InChIInChI=1S/C10H10ClN3O/c1-2-6-5-7-9(10(11)13-6)12-4-3-8(15)14-7/h2,5,12H,1,3-4H2,(H,14,15)
InChIKeyVCOGZWMDWLXBJO-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.13
Rot. Bonds1

About 6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one

6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one (PubChem CID 171808929) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one.

Molecular Properties

Compound Name6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one
PubChem CID171808929
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one
SMILESC=Cc1cc2c(c(Cl)n1)NCCC(=O)N2
InChIInChI=1S/C10H10ClN3O/c1-2-6-5-7-9(10(11)13-6)12-4-3-8(15)14-7/h2,5,12H,1,3-4H2,(H,14,15)
InChIKeyVCOGZWMDWLXBJO-UHFFFAOYSA-N
XLogP2.13
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one?
The IUPAC name of 6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one (CID 171808929) is 6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one.
What is the SMILES notation for 6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one?
The canonical SMILES for 6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one is C=Cc1cc2c(c(Cl)n1)NCCC(=O)N2.
What is the InChIKey of 6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one?
The InChIKey is VCOGZWMDWLXBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-2-6-5-7-9(10(11)13-6)12-4-3-8(15)14-7/h2,5,12H,1,3-4H2,(H,14,15).
What are the key properties of 6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one?
6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one has a molecular weight of 223.66 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-ethenyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one is sourced from PubChem (CID 171808929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).