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

C12H16ClNO4 — CID 141497975

IUPACdimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(Cl)(N2C)C1(C)C(=O)OC
InChIInChI=1S/C12H16ClNO4/c1-11(10(16)18-4)8(9(15)17-3)7-5-6-12(11,13)14(7)2/h5-8H,1-4H3
InChIKeyKXVZDMTYCVQVBI-UHFFFAOYSA-N
MW273.72 g/mol
LogP0.77
Rot. Bonds2

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

dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497975) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497975
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Namedimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(Cl)(N2C)C1(C)C(=O)OC
InChIInChI=1S/C12H16ClNO4/c1-11(10(16)18-4)8(9(15)17-3)7-5-6-12(11,13)14(7)2/h5-8H,1-4H3
InChIKeyKXVZDMTYCVQVBI-UHFFFAOYSA-N
XLogP0.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.77
H-Bond Donors ≤ 50
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-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497975) is dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=CC(Cl)(N2C)C1(C)C(=O)OC.
What is the InChIKey of dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is KXVZDMTYCVQVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-11(10(16)18-4)8(9(15)17-3)7-5-6-12(11,13)14(7)2/h5-8H,1-4H3.
What are the key properties of dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 273.72 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).