[(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride

C14H16Cl2NO4P — CID 70374226

IUPAC[(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride
SMILESCN1CCc2c(Cl)ccc3oc(/C=C/P(=O)(O)O)c(c23)C1.Cl
InChIInChI=1S/C14H15ClNO4P.ClH/c1-16-6-4-9-11(15)2-3-13-14(9)10(8-16)12(20-13)5-7-21(17,18)19;/h2-3,5,7H,4,6,8H2,1H3,(H2,17,18,19);1H/b7-5+;
InChIKeyPATLYZAZYNYITO-GZOLSCHFSA-N
MW364.17 g/mol
LogP3.64
Rot. Bonds2

About [(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride

[(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride (PubChem CID 70374226) has the molecular formula C14H16Cl2NO4P and a molecular weight of 364.17 g/mol. Its IUPAC name is [(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride.

Molecular Properties

Compound Name[(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride
PubChem CID70374226
Molecular FormulaC14H16Cl2NO4P
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC Name[(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride
SMILESCN1CCc2c(Cl)ccc3oc(/C=C/P(=O)(O)O)c(c23)C1.Cl
InChIInChI=1S/C14H15ClNO4P.ClH/c1-16-6-4-9-11(15)2-3-13-14(9)10(8-16)12(20-13)5-7-21(17,18)19;/h2-3,5,7H,4,6,8H2,1H3,(H2,17,18,19);1H/b7-5+;
InChIKeyPATLYZAZYNYITO-GZOLSCHFSA-N
XLogP3.64
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride?
The IUPAC name of [(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride (CID 70374226) is [(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride.
What is the SMILES notation for [(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride?
The canonical SMILES for [(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride is CN1CCc2c(Cl)ccc3oc(/C=C/P(=O)(O)O)c(c23)C1.Cl.
What is the InChIKey of [(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride?
The InChIKey is PATLYZAZYNYITO-GZOLSCHFSA-N. The full InChI is InChI=1S/C14H15ClNO4P.ClH/c1-16-6-4-9-11(15)2-3-13-14(9)10(8-16)12(20-13)5-7-21(17,18)19;/h2-3,5,7H,4,6,8H2,1H3,(H2,17,18,19);1H/b7-5+;.
What are the key properties of [(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride?
[(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride has a molecular weight of 364.17 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)ethenyl]phosphonic acid;hydrochloride is sourced from PubChem (CID 70374226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).