2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid

C14H15NO2 — CID 166244917

IUPAC2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid
SMILESC=C(CN1C2CCC1c1ccccc12)C(=O)O
InChIInChI=1S/C14H15NO2/c1-9(14(16)17)8-15-12-6-7-13(15)11-5-3-2-4-10(11)12/h2-5,12-13H,1,6-8H2,(H,16,17)
InChIKeySXAFWNIBNXDUJA-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.52
Rot. Bonds3

About 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid

2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid (PubChem CID 166244917) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid
PubChem CID166244917
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid
SMILESC=C(CN1C2CCC1c1ccccc12)C(=O)O
InChIInChI=1S/C14H15NO2/c1-9(14(16)17)8-15-12-6-7-13(15)11-5-3-2-4-10(11)12/h2-5,12-13H,1,6-8H2,(H,16,17)
InChIKeySXAFWNIBNXDUJA-UHFFFAOYSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid
CID 167964480
N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide
CID 58903025
N-ethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
CID 122270460
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 127347117
N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide
CID 69312756
9H-fluorene-9-carboxylic acid;(1-methylpyrrolidin-2-yl)methanol
CID 23623470
1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide
CID 69307598
N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide
CID 58890058
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid
CID 114512813
CID 159091938
CID 159091938
1-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclopropane-1,2-dicarboxamide
CID 162540922
sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate
CID 23668835

Frequently Asked Questions

What is the IUPAC name of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid (CID 166244917) is 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid is C=C(CN1C2CCC1c1ccccc12)C(=O)O.
What is the InChIKey of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid?
The InChIKey is SXAFWNIBNXDUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9(14(16)17)8-15-12-6-7-13(15)11-5-3-2-4-10(11)12/h2-5,12-13H,1,6-8H2,(H,16,17).
What are the key properties of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid?
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 166244917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).