(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

C19H13ClN2O3 — CID 70491285

IUPAC(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
SMILESO=c1c2c(nc3ccc(Cl)cn13)/C(=C/c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C19H13ClN2O3/c20-13-3-6-17-21-18-12(2-4-14(18)19(23)22(17)9-13)7-11-1-5-15-16(8-11)25-10-24-15/h1,3,5-9H,2,4,10H2/b12-7+
InChIKeyGGFJCEXIYJPMDN-KPKJPENVSA-N
MW352.78 g/mol
LogP3.56
Rot. Bonds1

About (6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (PubChem CID 70491285) has the molecular formula C19H13ClN2O3 and a molecular weight of 352.78 g/mol. Its IUPAC name is (6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.

Molecular Properties

Compound Name(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
PubChem CID70491285
Molecular FormulaC19H13ClN2O3
Molecular Weight352.78 g/mol
Exact Mass352.06
IUPAC Name(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
SMILESO=c1c2c(nc3ccc(Cl)cn13)/C(=C/c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C19H13ClN2O3/c20-13-3-6-17-21-18-12(2-4-14(18)19(23)22(17)9-13)7-11-1-5-15-16(8-11)25-10-24-15/h1,3,5-9H,2,4,10H2/b12-7+
InChIKeyGGFJCEXIYJPMDN-KPKJPENVSA-N
XLogP3.56
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The IUPAC name of (6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (CID 70491285) is (6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.
What is the SMILES notation for (6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The canonical SMILES for (6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is O=c1c2c(nc3ccc(Cl)cn13)/C(=C/c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of (6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The InChIKey is GGFJCEXIYJPMDN-KPKJPENVSA-N. The full InChI is InChI=1S/C19H13ClN2O3/c20-13-3-6-17-21-18-12(2-4-14(18)19(23)22(17)9-13)7-11-1-5-15-16(8-11)25-10-24-15/h1,3,5-9H,2,4,10H2/b12-7+.
What are the key properties of (6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one has a molecular weight of 352.78 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is sourced from PubChem (CID 70491285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).