2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine

C13H10BrN3 — CID 2319793

IUPAC2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine
SMILES[H]/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21
InChIInChI=1S/C13H10BrN3/c14-10-5-6-12-16-13(15)11-4-2-1-3-9(11)7-17(12)8-10/h1-6,8,15H,7H2/b15-13-
InChIKeyBYMBVSUQTABCPW-SQFISAMPSA-N
MW288.15 g/mol
LogP3.03
Rot. Bonds

About 2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine

2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine (PubChem CID 2319793) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine.

Molecular Properties

Compound Name2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine
PubChem CID2319793
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine
SMILES[H]/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21
InChIInChI=1S/C13H10BrN3/c14-10-5-6-12-16-13(15)11-4-2-1-3-9(11)7-17(12)8-10/h1-6,8,15H,7H2/b15-13-
InChIKeyBYMBVSUQTABCPW-SQFISAMPSA-N
XLogP3.03
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine?
The IUPAC name of 2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine (CID 2319793) is 2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine.
What is the SMILES notation for 2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine?
The canonical SMILES for 2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine is [H]/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21.
What is the InChIKey of 2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine?
The InChIKey is BYMBVSUQTABCPW-SQFISAMPSA-N. The full InChI is InChI=1S/C13H10BrN3/c14-10-5-6-12-16-13(15)11-4-2-1-3-9(11)7-17(12)8-10/h1-6,8,15H,7H2/b15-13-.
What are the key properties of 2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine?
2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine has a molecular weight of 288.15 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-imine is sourced from PubChem (CID 2319793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).