2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene

C16H21NO — CID 70374354

IUPAC2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene
SMILESC=CCC1CC2CCC=C3C=C(OC)C(=C32)CN1
InChIInChI=1S/C16H21NO/c1-3-5-13-8-11-6-4-7-12-9-15(18-2)14(10-17-13)16(11)12/h3,7,9,11,13,17H,1,4-6,8,10H2,2H3
InChIKeyNTCWHCNQHPYTLJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.10
Rot. Bonds3

About 2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene

2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene (PubChem CID 70374354) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene.

Molecular Properties

Compound Name2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene
PubChem CID70374354
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene
SMILESC=CCC1CC2CCC=C3C=C(OC)C(=C32)CN1
InChIInChI=1S/C16H21NO/c1-3-5-13-8-11-6-4-7-12-9-15(18-2)14(10-17-13)16(11)12/h3,7,9,11,13,17H,1,4-6,8,10H2,2H3
InChIKeyNTCWHCNQHPYTLJ-UHFFFAOYSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene?
The IUPAC name of 2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene (CID 70374354) is 2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene.
What is the SMILES notation for 2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene?
The canonical SMILES for 2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene is C=CCC1CC2CCC=C3C=C(OC)C(=C32)CN1.
What is the InChIKey of 2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene?
The InChIKey is NTCWHCNQHPYTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-3-5-13-8-11-6-4-7-12-9-15(18-2)14(10-17-13)16(11)12/h3,7,9,11,13,17H,1,4-6,8,10H2,2H3.
What are the key properties of 2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene?
2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene has a molecular weight of 243.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-10-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene is sourced from PubChem (CID 70374354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).