7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

C16H18ClNO2 — CID 15096046

IUPAC7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESC=CCOCc1oc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C16H18ClNO2/c1-3-8-19-10-15-12-9-18(2)7-6-11-13(17)4-5-14(20-15)16(11)12/h3-5H,1,6-10H2,2H3
InChIKeyCDCHUJVGZGJANH-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.78
Rot. Bonds4

About 7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (PubChem CID 15096046) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.

Molecular Properties

Compound Name7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
PubChem CID15096046
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESC=CCOCc1oc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C16H18ClNO2/c1-3-8-19-10-15-12-9-18(2)7-6-11-13(17)4-5-14(20-15)16(11)12/h3-5H,1,6-10H2,2H3
InChIKeyCDCHUJVGZGJANH-UHFFFAOYSA-N
XLogP3.78
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The IUPAC name of 7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (CID 15096046) is 7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.
What is the SMILES notation for 7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The canonical SMILES for 7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is C=CCOCc1oc2ccc(Cl)c3c2c1CN(C)CC3.
What is the InChIKey of 7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The InChIKey is CDCHUJVGZGJANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-3-8-19-10-15-12-9-18(2)7-6-11-13(17)4-5-14(20-15)16(11)12/h3-5H,1,6-10H2,2H3.
What are the key properties of 7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene has a molecular weight of 291.78 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is sourced from PubChem (CID 15096046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).