(E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride

C15H13Cl2NO2 — CID 19977967

IUPAC(E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride
SMILESCN1CCc2c(Cl)ccc3oc(/C=C/C(=O)Cl)c(c23)C1
InChIInChI=1S/C15H13Cl2NO2/c1-18-7-6-9-11(16)2-3-13-15(9)10(8-18)12(20-13)4-5-14(17)19/h2-5H,6-8H2,1H3/b5-4+
InChIKeyFRSAEDDKDMIVNG-SNAWJCMRSA-N
MW310.18 g/mol
LogP3.85
Rot. Bonds2

About (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride

(E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride (PubChem CID 19977967) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride
PubChem CID19977967
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name(E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride
SMILESCN1CCc2c(Cl)ccc3oc(/C=C/C(=O)Cl)c(c23)C1
InChIInChI=1S/C15H13Cl2NO2/c1-18-7-6-9-11(16)2-3-13-15(9)10(8-18)12(20-13)4-5-14(17)19/h2-5H,6-8H2,1H3/b5-4+
InChIKeyFRSAEDDKDMIVNG-SNAWJCMRSA-N
XLogP3.85
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride (CID 19977967) is (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride is CN1CCc2c(Cl)ccc3oc(/C=C/C(=O)Cl)c(c23)C1.
What is the InChIKey of (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride?
The InChIKey is FRSAEDDKDMIVNG-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-18-7-6-9-11(16)2-3-13-15(9)10(8-18)12(20-13)4-5-14(17)19/h2-5H,6-8H2,1H3/b5-4+.
What are the key properties of (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride?
(E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride has a molecular weight of 310.18 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoyl chloride is sourced from PubChem (CID 19977967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).