12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one

C10H7Br2N5O — CID 11440210

IUPAC12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one
SMILESNc1ncc2c(n1)CNC(=O)c1[nH]c(Br)c(Br)c1-2
InChIInChI=1S/C10H7Br2N5O/c11-6-5-3-1-15-10(13)16-4(3)2-14-9(18)7(5)17-8(6)12/h1,17H,2H2,(H,14,18)(H2,13,15,16)
InChIKeyGGCJGNBVVMDYKM-UHFFFAOYSA-N
MW373.01 g/mol
LogP1.82
Rot. Bonds

About 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one

12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one (PubChem CID 11440210) has the molecular formula C10H7Br2N5O and a molecular weight of 373.01 g/mol. Its IUPAC name is 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one.

Molecular Properties

Compound Name12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one
PubChem CID11440210
Molecular FormulaC10H7Br2N5O
Molecular Weight373.01 g/mol
Exact Mass370.90
IUPAC Name12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one
SMILESNc1ncc2c(n1)CNC(=O)c1[nH]c(Br)c(Br)c1-2
InChIInChI=1S/C10H7Br2N5O/c11-6-5-3-1-15-10(13)16-4(3)2-14-9(18)7(5)17-8(6)12/h1,17H,2H2,(H,14,18)(H2,13,15,16)
InChIKeyGGCJGNBVVMDYKM-UHFFFAOYSA-N
XLogP1.82
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.01
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one?
The IUPAC name of 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one (CID 11440210) is 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one.
What is the SMILES notation for 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one?
The canonical SMILES for 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one is Nc1ncc2c(n1)CNC(=O)c1[nH]c(Br)c(Br)c1-2.
What is the InChIKey of 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one?
The InChIKey is GGCJGNBVVMDYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2N5O/c11-6-5-3-1-15-10(13)16-4(3)2-14-9(18)7(5)17-8(6)12/h1,17H,2H2,(H,14,18)(H2,13,15,16).
What are the key properties of 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one?
12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one has a molecular weight of 373.01 g/mol, XLogP of 1.82, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one is sourced from PubChem (CID 11440210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).