5H-1,4-Diazepin-5-One, Hexahydro-, Hydrochloride (1:1)

CAS: 208245-76-5 | C5H11ClN2O

Loading 3D structure...

CAS Registry Number: 208245-76-5

Molecular Formula: C5H11ClN2O

Molecular Weight: 150.609 g/mol

5H-1,4-Diazepin-5-One, Hexahydro-, Hydrochloride (1:1)

5H-1,4-Diazepin-5-one, hexahydro-, hydrochloride (1:1)

5H-1,4-Diazepin-5-one, hexahydro-, monohydrochloride

1,4-Diazepan-5-one hydrochloride

Cl.OC1=NCCNCC1

InChI=1S/C5H10N2O.ClH/c8-5-1-2-6-3-4-7-5;/h6H,1-4H2,(H,7,8);1H

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Category	Property	Value	Source
Physical Properties	molecular_mass	150.61 g/mol	Legacy Database
	cas-canonical-smile	Cl.O=C1NCCNCC1	Legacy Database
	cas-inchi	InChI=1S/C5H10N2O.ClH/c8-5-1-2-6-3-4-7-5;/h6H,1-4H2,(H,7,8);1H	Legacy Database
	cas-inchi-key	InChIKey=WOSZTROLFNNEIW-UHFFFAOYSA-N	Legacy Database
	cas-melting-point	223-225 °C	Legacy Database
	cas-name	5H-1,4-Diazepin-5-one, hexahydro-, hydrochloride (1:1)	Legacy Database
	LogP	0.35800000000000015	RDKit
Molecular	Molecular Weight	150.609 g/mol	RDKit
Exact	Exact Molecular Weight	150.055990652 g/mol	RDKit
Heavy	Heavy Atom Count	9 count	RDKit
Hydrogen	Hydrogen Bond Acceptors	2 count	RDKit
	Hydrogen Bond Donors	2 count	RDKit
Rotatable	Rotatable Bonds	0 count	RDKit
Aromatic	Aromatic Ring Count	0 count	RDKit
Topological	Topological Polar Surface Area	44.620000000000005 Å²	RDKit
Molar	Molar Refractivity	39.66550000000001	RDKit