3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile

C16H14BrN3O — CID 89422894

IUPAC3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile
SMILESN#Cc1cccc(C2C[NH+]([O-])Cc3cc(Br)ccc3N2)c1
InChIInChI=1S/C16H14BrN3O/c17-14-4-5-15-13(7-14)9-20(21)10-16(19-15)12-3-1-2-11(6-12)8-18/h1-7,16,19-20H,9-10H2
InChIKeyWMFYSBFFKDEICA-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.37
Rot. Bonds1

About 3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile

3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile (PubChem CID 89422894) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile
PubChem CID89422894
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile
SMILESN#Cc1cccc(C2C[NH+]([O-])Cc3cc(Br)ccc3N2)c1
InChIInChI=1S/C16H14BrN3O/c17-14-4-5-15-13(7-14)9-20(21)10-16(19-15)12-3-1-2-11(6-12)8-18/h1-7,16,19-20H,9-10H2
InChIKeyWMFYSBFFKDEICA-UHFFFAOYSA-N
XLogP2.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile?
The IUPAC name of 3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile (CID 89422894) is 3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile.
What is the SMILES notation for 3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile?
The canonical SMILES for 3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile is N#Cc1cccc(C2C[NH+]([O-])Cc3cc(Br)ccc3N2)c1.
What is the InChIKey of 3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile?
The InChIKey is WMFYSBFFKDEICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-14-4-5-15-13(7-14)9-20(21)10-16(19-15)12-3-1-2-11(6-12)8-18/h1-7,16,19-20H,9-10H2.
What are the key properties of 3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile?
3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile has a molecular weight of 344.21 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-2-yl)benzonitrile is sourced from PubChem (CID 89422894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).