2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride

C9H13ClN2O2 — CID 139791209

IUPAC2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride
SMILESCC(=O)OCCN1C=CC=NC=C1.Cl
InChIInChI=1S/C9H12N2O2.ClH/c1-9(12)13-8-7-11-5-2-3-10-4-6-11;/h2-6H,7-8H2,1H3;1H
InChIKeyVOZYOICHLYBQCZ-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.34
Rot. Bonds3

About 2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride

2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride (PubChem CID 139791209) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride.

Molecular Properties

Compound Name2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride
PubChem CID139791209
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride
SMILESCC(=O)OCCN1C=CC=NC=C1.Cl
InChIInChI=1S/C9H12N2O2.ClH/c1-9(12)13-8-7-11-5-2-3-10-4-6-11;/h2-6H,7-8H2,1H3;1H
InChIKeyVOZYOICHLYBQCZ-UHFFFAOYSA-N
XLogP1.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(1,4-diazepin-1-yl)acetate
CID 56633887
ethyl 2-(2H-pyrimidin-1-yl)acetate
CID 140392986
Ethyl 2-(1,4-diazepin-1-yl)acetate
CID 141158323
Ethyl 2-(1,4-diazepin-1-yl)propanoate
CID 141158325
Methyl 2-(1,4-diazepin-1-yl)acetate;hydrochloride
CID 145816789
ethyl 2-(2H-pyrimidin-1-yl)acetate;hydrochloride
CID 177712661
2-(1,4-Diazepin-1-yl)ethyl acetate
CID 139791210

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride?
The IUPAC name of 2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride (CID 139791209) is 2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride.
What is the SMILES notation for 2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride?
The canonical SMILES for 2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride is CC(=O)OCCN1C=CC=NC=C1.Cl.
What is the InChIKey of 2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride?
The InChIKey is VOZYOICHLYBQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.ClH/c1-9(12)13-8-7-11-5-2-3-10-4-6-11;/h2-6H,7-8H2,1H3;1H.
What are the key properties of 2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride?
2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride has a molecular weight of 216.67 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepin-1-yl)ethyl acetate;hydrochloride is sourced from PubChem (CID 139791209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).