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

C10H12ClNO4 — CID 141497981

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

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

dimethyl 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497981) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is dimethyl 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497981
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Namedimethyl 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(Cl)(N2)C1C(=O)OC
InChIInChI=1S/C10H12ClNO4/c1-15-8(13)6-5-3-4-10(11,12-5)7(6)9(14)16-2/h3-7,12H,1-2H3
InChIKeyXGHSRUALKKFNJR-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

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-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497981) is dimethyl 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=CC(Cl)(N2)C1C(=O)OC.
What is the InChIKey of dimethyl 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is XGHSRUALKKFNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c1-15-8(13)6-5-3-4-10(11,12-5)7(6)9(14)16-2/h3-7,12H,1-2H3.
What are the key properties of dimethyl 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 1-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 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).