15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid

C13H8BrN5O2 — CID 68696220

IUPAC15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid
SMILESO=C(O)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C13H8BrN5O2/c14-7-1-2-9-8(3-7)12-15-5-17-19(12)4-10-11(13(20)21)16-6-18(9)10/h1-3,5-6H,4H2,(H,20,21)
InChIKeyNXBCWHMNQYOSQO-UHFFFAOYSA-N
MW346.14 g/mol
LogP1.95
Rot. Bonds1

About 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid

15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid (PubChem CID 68696220) has the molecular formula C13H8BrN5O2 and a molecular weight of 346.14 g/mol. Its IUPAC name is 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid
PubChem CID68696220
Molecular FormulaC13H8BrN5O2
Molecular Weight346.14 g/mol
Exact Mass344.99
IUPAC Name15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid
SMILESO=C(O)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C13H8BrN5O2/c14-7-1-2-9-8(3-7)12-15-5-17-19(12)4-10-11(13(20)21)16-6-18(9)10/h1-3,5-6H,4H2,(H,20,21)
InChIKeyNXBCWHMNQYOSQO-UHFFFAOYSA-N
XLogP1.95
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
The IUPAC name of 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid (CID 68696220) is 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid.
What is the SMILES notation for 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
The canonical SMILES for 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid is O=C(O)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2.
What is the InChIKey of 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
The InChIKey is NXBCWHMNQYOSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN5O2/c14-7-1-2-9-8(3-7)12-15-5-17-19(12)4-10-11(13(20)21)16-6-18(9)10/h1-3,5-6H,4H2,(H,20,21).
What are the key properties of 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid has a molecular weight of 346.14 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid is sourced from PubChem (CID 68696220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).