ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate

C10H11BrN2O2 — CID 178121867

IUPACethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate
SMILESCCOC(=O)c1nn2c(c1Br)C[C@H]1C[C@H]12
InChIInChI=1S/C10H11BrN2O2/c1-2-15-10(14)9-8(11)7-4-5-3-6(5)13(7)12-9/h5-6H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyDVAATVJPTDTQEI-PHDIDXHHSA-N
MW271.11 g/mol
LogP1.94
Rot. Bonds2

About ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate

ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate (PubChem CID 178121867) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate
PubChem CID178121867
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Nameethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate
SMILESCCOC(=O)c1nn2c(c1Br)C[C@H]1C[C@H]12
InChIInChI=1S/C10H11BrN2O2/c1-2-15-10(14)9-8(11)7-4-5-3-6(5)13(7)12-9/h5-6H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyDVAATVJPTDTQEI-PHDIDXHHSA-N
XLogP1.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate
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CID 68793305
ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 135343158
ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate
CID 114246227
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate
CID 167201572
ethyl 6-amino-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 83854760
ethyl 5-hydroxy-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 83854577
ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate
CID 103108928
ethyl 3-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylate
CID 131355066
ethyl 1-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 9267927
ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
CID 59291239

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate?
The IUPAC name of ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate (CID 178121867) is ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate?
The canonical SMILES for ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate is CCOC(=O)c1nn2c(c1Br)C[C@H]1C[C@H]12.
What is the InChIKey of ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate?
The InChIKey is DVAATVJPTDTQEI-PHDIDXHHSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c1-2-15-10(14)9-8(11)7-4-5-3-6(5)13(7)12-9/h5-6H,2-4H2,1H3/t5-,6-/m1/s1.
What are the key properties of ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate?
ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate has a molecular weight of 271.11 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate is sourced from PubChem (CID 178121867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).