N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C14H12BrN5 — CID 648670

IUPACN-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESBrc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1
InChIInChI=1S/C14H12BrN5/c15-9-4-6-10(7-5-9)18-13-11-2-1-3-12(11)19-14-16-8-17-20(13)14/h4-8,18H,1-3H2
InChIKeyATNUGTMXDKSBKI-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.12
Rot. Bonds2

About N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 648670) has the molecular formula C14H12BrN5 and a molecular weight of 330.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID648670
Molecular FormulaC14H12BrN5
Molecular Weight330.19 g/mol
Exact Mass329.03
IUPAC NameN-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESBrc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1
InChIInChI=1S/C14H12BrN5/c15-9-4-6-10(7-5-9)18-13-11-2-1-3-12(11)19-14-16-8-17-20(13)14/h4-8,18H,1-3H2
InChIKeyATNUGTMXDKSBKI-UHFFFAOYSA-N
XLogP3.12
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 648670) is N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is Brc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1.
What is the InChIKey of N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is ATNUGTMXDKSBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5/c15-9-4-6-10(7-5-9)18-13-11-2-1-3-12(11)19-14-16-8-17-20(13)14/h4-8,18H,1-3H2.
What are the key properties of N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 330.19 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 648670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).