10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol

C10H8BrN3O — CID 135496970

IUPAC10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
SMILESNc1c(O)c2c3c(c1Br)=NCCC=3C=N2
InChIInChI=1S/C10H8BrN3O/c11-6-7(12)10(15)9-5-4(3-14-9)1-2-13-8(5)6/h3,15H,1-2,12H2
InChIKeyUMVGTIHJQQYCQI-UHFFFAOYSA-N
MW266.10 g/mol
LogP0.63
Rot. Bonds

About 10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol

10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol (PubChem CID 135496970) has the molecular formula C10H8BrN3O and a molecular weight of 266.10 g/mol. Its IUPAC name is 10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol.

Molecular Properties

Compound Name10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
PubChem CID135496970
Molecular FormulaC10H8BrN3O
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
SMILESNc1c(O)c2c3c(c1Br)=NCCC=3C=N2
InChIInChI=1S/C10H8BrN3O/c11-6-7(12)10(15)9-5-4(3-14-9)1-2-13-8(5)6/h3,15H,1-2,12H2
InChIKeyUMVGTIHJQQYCQI-UHFFFAOYSA-N
XLogP0.63
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol?
The IUPAC name of 10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol (CID 135496970) is 10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol.
What is the SMILES notation for 10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol?
The canonical SMILES for 10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol is Nc1c(O)c2c3c(c1Br)=NCCC=3C=N2.
What is the InChIKey of 10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol?
The InChIKey is UMVGTIHJQQYCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O/c11-6-7(12)10(15)9-5-4(3-14-9)1-2-13-8(5)6/h3,15H,1-2,12H2.
What are the key properties of 10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol?
10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol has a molecular weight of 266.10 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-9-bromo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol is sourced from PubChem (CID 135496970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).