7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide

C17H22BrNO2 — CID 74071597

IUPAC7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide
SMILESC=C1C2C(=O)C3(CBr)C4CC(C1C24)C3C(=O)N(CC)CC
InChIInChI=1S/C17H22BrNO2/c1-4-19(5-2)16(21)14-9-6-10-13-11(9)8(3)12(13)15(20)17(10,14)7-18/h9-14H,3-7H2,1-2H3
InChIKeyRHSWLXDOOLZWPO-UHFFFAOYSA-N
MW352.27 g/mol
LogP2.50
Rot. Bonds4

About 7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide

7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide (PubChem CID 74071597) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide.

Molecular Properties

Compound Name7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide
PubChem CID74071597
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide
SMILESC=C1C2C(=O)C3(CBr)C4CC(C1C24)C3C(=O)N(CC)CC
InChIInChI=1S/C17H22BrNO2/c1-4-19(5-2)16(21)14-9-6-10-13-11(9)8(3)12(13)15(20)17(10,14)7-18/h9-14H,3-7H2,1-2H3
InChIKeyRHSWLXDOOLZWPO-UHFFFAOYSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide?
The IUPAC name of 7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide (CID 74071597) is 7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide.
What is the SMILES notation for 7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide?
The canonical SMILES for 7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide is C=C1C2C(=O)C3(CBr)C4CC(C1C24)C3C(=O)N(CC)CC.
What is the InChIKey of 7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide?
The InChIKey is RHSWLXDOOLZWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-4-19(5-2)16(21)14-9-6-10-13-11(9)8(3)12(13)15(20)17(10,14)7-18/h9-14H,3-7H2,1-2H3.
What are the key properties of 7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide?
7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide has a molecular weight of 352.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide is sourced from PubChem (CID 74071597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).