(5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone

C16H9ClN4O2 — CID 17454717

IUPAC(5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone
SMILESO=C(c1cnc2c3cccnc3nn2c1)c1cc(Cl)ccc1O
InChIInChI=1S/C16H9ClN4O2/c17-10-3-4-13(22)12(6-10)14(23)9-7-19-16-11-2-1-5-18-15(11)20-21(16)8-9/h1-8,22H
InChIKeyWOPFVNAWLUSVJV-UHFFFAOYSA-N
MW324.73 g/mol
LogP2.87
Rot. Bonds2

About (5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone

(5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone (PubChem CID 17454717) has the molecular formula C16H9ClN4O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is (5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone
PubChem CID17454717
Molecular FormulaC16H9ClN4O2
Molecular Weight324.73 g/mol
Exact Mass324.04
IUPAC Name(5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone
SMILESO=C(c1cnc2c3cccnc3nn2c1)c1cc(Cl)ccc1O
InChIInChI=1S/C16H9ClN4O2/c17-10-3-4-13(22)12(6-10)14(23)9-7-19-16-11-2-1-5-18-15(11)20-21(16)8-9/h1-8,22H
InChIKeyWOPFVNAWLUSVJV-UHFFFAOYSA-N
XLogP2.87
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone?
The IUPAC name of (5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone (CID 17454717) is (5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone.
What is the SMILES notation for (5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone?
The canonical SMILES for (5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone is O=C(c1cnc2c3cccnc3nn2c1)c1cc(Cl)ccc1O.
What is the InChIKey of (5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone?
The InChIKey is WOPFVNAWLUSVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O2/c17-10-3-4-13(22)12(6-10)14(23)9-7-19-16-11-2-1-5-18-15(11)20-21(16)8-9/h1-8,22H.
What are the key properties of (5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone?
(5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone has a molecular weight of 324.73 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone is sourced from PubChem (CID 17454717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).