dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C11H14ClNO4 — CID 141497973

IUPACdimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(Cl)(N2)C1(C)C(=O)OC
InChIInChI=1S/C11H14ClNO4/c1-10(9(15)17-3)7(8(14)16-2)6-4-5-11(10,12)13-6/h4-7,13H,1-3H3
InChIKeyHJBLANHGSGJPBB-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.43
Rot. Bonds2

About dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497973) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497973
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Namedimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(Cl)(N2)C1(C)C(=O)OC
InChIInChI=1S/C11H14ClNO4/c1-10(9(15)17-3)7(8(14)16-2)6-4-5-11(10,12)13-6/h4-7,13H,1-3H3
InChIKeyHJBLANHGSGJPBB-UHFFFAOYSA-N
XLogP0.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497973) is dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=CC(Cl)(N2)C1(C)C(=O)OC.
What is the InChIKey of dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is HJBLANHGSGJPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-10(9(15)17-3)7(8(14)16-2)6-4-5-11(10,12)13-6/h4-7,13H,1-3H3.
What are the key properties of dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 259.69 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).