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

C9H12N2O2 — CID 141158323

IUPACethyl 2-(1,4-diazepin-1-yl)acetate
SMILESCCOC(=O)CN1C=CC=NC=C1
InChIInChI=1S/C9H12N2O2/c1-2-13-9(12)8-11-6-3-4-10-5-7-11/h3-7H,2,8H2,1H3
InChIKeyAAQZZKQXJTVNFR-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.92
Rot. Bonds3

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

ethyl 2-(1,4-diazepin-1-yl)acetate (PubChem CID 141158323) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is ethyl 2-(1,4-diazepin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,4-diazepin-1-yl)acetate
PubChem CID141158323
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Nameethyl 2-(1,4-diazepin-1-yl)acetate
SMILESCCOC(=O)CN1C=CC=NC=C1
InChIInChI=1S/C9H12N2O2/c1-2-13-9(12)8-11-6-3-4-10-5-7-11/h3-7H,2,8H2,1H3
InChIKeyAAQZZKQXJTVNFR-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

Ethyl 2-(2-oxopyrimidin-1-yl)acetate
CID 13306026
Methyl 2-(1,4-diazepin-1-yl)acetate
CID 56633887
ethyl 2-(2H-pyrazin-1-yl)acetate
CID 69455379
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)propanoate
CID 141158325
Methyl 2-(1,4-diazepin-1-yl)acetate;hydrochloride
CID 145816789
methyl 2-(2H-pyrimidin-1-yl)acetate
CID 151979836
ethyl 3H-imidazo[1,5-a][1,4]diazepine-3-carboxylate
CID 153731166
Ethyl 2-(diazepin-1-yl)acetate
CID 153816688
[2-[2-(Diaminomethylideneamino)ethoxy]-2-oxoethyl]-ethenyl-prop-2-enylideneazanium
CID 156641865
ethyl 2-(2H-pyrimidin-1-yl)acetate;hydrochloride
CID 177712661

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-diazepin-1-yl)acetate?
The IUPAC name of ethyl 2-(1,4-diazepin-1-yl)acetate (CID 141158323) is ethyl 2-(1,4-diazepin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(1,4-diazepin-1-yl)acetate?
The canonical SMILES for ethyl 2-(1,4-diazepin-1-yl)acetate is CCOC(=O)CN1C=CC=NC=C1.
What is the InChIKey of ethyl 2-(1,4-diazepin-1-yl)acetate?
The InChIKey is AAQZZKQXJTVNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-13-9(12)8-11-6-3-4-10-5-7-11/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-(1,4-diazepin-1-yl)acetate?
ethyl 2-(1,4-diazepin-1-yl)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 ethyl 2-(1,4-diazepin-1-yl)acetate is sourced from PubChem (CID 141158323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).