1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea

C16H11BrN6O — CID 11689490

IUPAC1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1ncnc2nn3ccccc3c12
InChIInChI=1S/C16H11BrN6O/c17-10-4-6-11(7-5-10)20-16(24)21-14-13-12-3-1-2-8-23(12)22-15(13)19-9-18-14/h1-9H,(H2,18,19,20,21,22,24)
InChIKeyHDRKTFQABULLHE-UHFFFAOYSA-N
MW383.21 g/mol
LogP3.68
Rot. Bonds2

About 1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea

1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea (PubChem CID 11689490) has the molecular formula C16H11BrN6O and a molecular weight of 383.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea
PubChem CID11689490
Molecular FormulaC16H11BrN6O
Molecular Weight383.21 g/mol
Exact Mass382.02
IUPAC Name1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1ncnc2nn3ccccc3c12
InChIInChI=1S/C16H11BrN6O/c17-10-4-6-11(7-5-10)20-16(24)21-14-13-12-3-1-2-8-23(12)22-15(13)19-9-18-14/h1-9H,(H2,18,19,20,21,22,24)
InChIKeyHDRKTFQABULLHE-UHFFFAOYSA-N
XLogP3.68
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea (CID 11689490) is 1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea is O=C(Nc1ccc(Br)cc1)Nc1ncnc2nn3ccccc3c12.
What is the InChIKey of 1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea?
The InChIKey is HDRKTFQABULLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN6O/c17-10-4-6-11(7-5-10)20-16(24)21-14-13-12-3-1-2-8-23(12)22-15(13)19-9-18-14/h1-9H,(H2,18,19,20,21,22,24).
What are the key properties of 1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea?
1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea has a molecular weight of 383.21 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea is sourced from PubChem (CID 11689490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).