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

C9H12N2O2 — CID 139791210

IUPAC2-(1,4-diazepin-1-yl)ethyl acetate
SMILESCC(=O)OCCN1C=CC=NC=C1
InChIInChI=1S/C9H12N2O2/c1-9(12)13-8-7-11-5-2-3-10-4-6-11/h2-6H,7-8H2,1H3
InChIKeySQWOESFADKWRHN-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.92
Rot. Bonds3

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

2-(1,4-diazepin-1-yl)ethyl acetate (PubChem CID 139791210) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(1,4-diazepin-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(1,4-diazepin-1-yl)ethyl acetate
PubChem CID139791210
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(1,4-diazepin-1-yl)ethyl acetate
SMILESCC(=O)OCCN1C=CC=NC=C1
InChIInChI=1S/C9H12N2O2/c1-9(12)13-8-7-11-5-2-3-10-4-6-11/h2-6H,7-8H2,1H3
InChIKeySQWOESFADKWRHN-UHFFFAOYSA-N
XLogP0.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(1,4-diazepin-1-yl)acetate
CID 56633887
1-(2-Methoxyethyl)-1,4-diazepine
CID 129103852
2-(1,4-Diazepin-1-yl)ethyl acetate;hydrochloride
CID 139791209
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepin-1-yl)ethyl acetate?
The IUPAC name of 2-(1,4-diazepin-1-yl)ethyl acetate (CID 139791210) is 2-(1,4-diazepin-1-yl)ethyl acetate.
What is the SMILES notation for 2-(1,4-diazepin-1-yl)ethyl acetate?
The canonical SMILES for 2-(1,4-diazepin-1-yl)ethyl acetate is CC(=O)OCCN1C=CC=NC=C1.
What is the InChIKey of 2-(1,4-diazepin-1-yl)ethyl acetate?
The InChIKey is SQWOESFADKWRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-9(12)13-8-7-11-5-2-3-10-4-6-11/h2-6H,7-8H2,1H3.
What are the key properties of 2-(1,4-diazepin-1-yl)ethyl acetate?
2-(1,4-diazepin-1-yl)ethyl acetate has a molecular weight of 180.21 g/mol, XLogP of 0.92, 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 is sourced from PubChem (CID 139791210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).