(7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate

C12H16N2O2 — CID 89373330

IUPAC(7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc2c(c1)n(C)n2C
InChIInChI=1S/C12H16N2O2/c1-8(2)12(15)16-9-5-6-10-11(7-9)14(4)13(10)3/h5-8H,1-4H3
InChIKeyHRGJOQZIGVUCIH-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.08
Rot. Bonds2

About (7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate

(7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate (PubChem CID 89373330) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate
PubChem CID89373330
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc2c(c1)n(C)n2C
InChIInChI=1S/C12H16N2O2/c1-8(2)12(15)16-9-5-6-10-11(7-9)14(4)13(10)3/h5-8H,1-4H3
InChIKeyHRGJOQZIGVUCIH-UHFFFAOYSA-N
XLogP2.08
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
(3-bromo-4-fluorophenyl) 2-methylpropanoate
CID 14985061
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
(3-phenoxyphenyl) 2-methylpropanoate
CID 175210389
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
[4-(pyridin-4-yldiazenyl)phenyl] 2-methylpropanoate
CID 170432505
[4-(4-propan-2-ylphenyl)phenyl] 2-methylpropanoate
CID 89484565
2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid
CID 59438297
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate?
The IUPAC name of (7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate (CID 89373330) is (7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate.
What is the SMILES notation for (7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate?
The canonical SMILES for (7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate is CC(C)C(=O)Oc1ccc2c(c1)n(C)n2C.
What is the InChIKey of (7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate?
The InChIKey is HRGJOQZIGVUCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(2)12(15)16-9-5-6-10-11(7-9)14(4)13(10)3/h5-8H,1-4H3.
What are the key properties of (7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate?
(7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate has a molecular weight of 220.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl) 2-methylpropanoate is sourced from PubChem (CID 89373330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).