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

C8H10N2O2 — CID 56633887

IUPACmethyl 2-(1,4-diazepin-1-yl)acetate
SMILESCOC(=O)CN1C=CC=NC=C1
InChIInChI=1S/C8H10N2O2/c1-12-8(11)7-10-5-2-3-9-4-6-10/h2-6H,7H2,1H3
InChIKeyZVPFIDJGPUAKLR-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.53
Rot. Bonds2

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

methyl 2-(1,4-diazepin-1-yl)acetate (PubChem CID 56633887) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl 2-(1,4-diazepin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,4-diazepin-1-yl)acetate
PubChem CID56633887
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Namemethyl 2-(1,4-diazepin-1-yl)acetate
SMILESCOC(=O)CN1C=CC=NC=C1
InChIInChI=1S/C8H10N2O2/c1-12-8(11)7-10-5-2-3-9-4-6-10/h2-6H,7H2,1H3
InChIKeyZVPFIDJGPUAKLR-UHFFFAOYSA-N
XLogP0.53
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-Diazepin-1-yl)acetic acid
CID 23149431
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
methyl 2-(2H-pyrimidin-1-yl)acetate
CID 151979836
methyl 1-methyl-2H-pyrimidine-2-carboperoxoate
CID 174243114
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 methyl 2-(1,4-diazepin-1-yl)acetate?
The IUPAC name of methyl 2-(1,4-diazepin-1-yl)acetate (CID 56633887) is methyl 2-(1,4-diazepin-1-yl)acetate.
What is the SMILES notation for methyl 2-(1,4-diazepin-1-yl)acetate?
The canonical SMILES for methyl 2-(1,4-diazepin-1-yl)acetate is COC(=O)CN1C=CC=NC=C1.
What is the InChIKey of methyl 2-(1,4-diazepin-1-yl)acetate?
The InChIKey is ZVPFIDJGPUAKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-12-8(11)7-10-5-2-3-9-4-6-10/h2-6H,7H2,1H3.
What are the key properties of methyl 2-(1,4-diazepin-1-yl)acetate?
methyl 2-(1,4-diazepin-1-yl)acetate has a molecular weight of 166.18 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-diazepin-1-yl)acetate is sourced from PubChem (CID 56633887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).