dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C10H12ClNO4 — CID 141497982

IUPACdimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=C(Cl)C(N2)C1C(=O)OC
InChIInChI=1S/C10H12ClNO4/c1-15-9(13)6-5-3-4(11)8(12-5)7(6)10(14)16-2/h3,5-8,12H,1-2H3
InChIKeyMVORSZLCEWYGGT-UHFFFAOYSA-N
MW245.66 g/mol
LogP0.04
Rot. Bonds2

About dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497982) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497982
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Namedimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=C(Cl)C(N2)C1C(=O)OC
InChIInChI=1S/C10H12ClNO4/c1-15-9(13)6-5-3-4(11)8(12-5)7(6)10(14)16-2/h3,5-8,12H,1-2H3
InChIKeyMVORSZLCEWYGGT-UHFFFAOYSA-N
XLogP0.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497982) is dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=C(Cl)C(N2)C1C(=O)OC.
What is the InChIKey of dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is MVORSZLCEWYGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c1-15-9(13)6-5-3-4(11)8(12-5)7(6)10(14)16-2/h3,5-8,12H,1-2H3.
What are the key properties of dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 245.66 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).