3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine

C21H27NO — CID 138646603

IUPAC3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine
SMILESC=CCN1COc2c(cccc2C2CC3CC2C2CCCC32)C1
InChIInChI=1S/C21H27NO/c1-2-9-22-12-14-5-3-8-18(21(14)23-13-22)20-11-15-10-19(20)17-7-4-6-16(15)17/h2-3,5,8,15-17,19-20H,1,4,6-7,9-13H2
InChIKeyCKVUNNLGBASJNQ-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.56
Rot. Bonds3

About 3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine

3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine (PubChem CID 138646603) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine
PubChem CID138646603
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine
SMILESC=CCN1COc2c(cccc2C2CC3CC2C2CCCC32)C1
InChIInChI=1S/C21H27NO/c1-2-9-22-12-14-5-3-8-18(21(14)23-13-22)20-11-15-10-19(20)17-7-4-6-16(15)17/h2-3,5,8,15-17,19-20H,1,4,6-7,9-13H2
InChIKeyCKVUNNLGBASJNQ-UHFFFAOYSA-N
XLogP4.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine (CID 138646603) is 3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine is C=CCN1COc2c(cccc2C2CC3CC2C2CCCC32)C1.
What is the InChIKey of 3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine?
The InChIKey is CKVUNNLGBASJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-2-9-22-12-14-5-3-8-18(21(14)23-13-22)20-11-15-10-19(20)17-7-4-6-16(15)17/h2-3,5,8,15-17,19-20H,1,4,6-7,9-13H2.
What are the key properties of 3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine?
3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine has a molecular weight of 309.45 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 138646603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).