4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide

C13H17BrN3O+ — CID 6920694

IUPAC4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide
SMILESO=C(NNC1=[NH+]CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c14-11-7-5-10(6-8-11)13(18)17-16-12-4-2-1-3-9-15-12/h5-8H,1-4,9H2,(H,15,16)(H,17,18)/p+1
InChIKeyUOVQMECQMJMJCE-UHFFFAOYSA-O
MW311.20 g/mol
LogP0.74
Rot. Bonds1

About 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide

4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide (PubChem CID 6920694) has the molecular formula C13H17BrN3O+ and a molecular weight of 311.20 g/mol. Its IUPAC name is 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide
PubChem CID6920694
Molecular FormulaC13H17BrN3O+
Molecular Weight311.20 g/mol
Exact Mass310.05
IUPAC Name4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide
SMILESO=C(NNC1=[NH+]CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c14-11-7-5-10(6-8-11)13(18)17-16-12-4-2-1-3-9-15-12/h5-8H,1-4,9H2,(H,15,16)(H,17,18)/p+1
InChIKeyUOVQMECQMJMJCE-UHFFFAOYSA-O
XLogP0.74
TPSA55.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide?
The IUPAC name of 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide (CID 6920694) is 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide.
What is the SMILES notation for 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide?
The canonical SMILES for 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide is O=C(NNC1=[NH+]CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide?
The InChIKey is UOVQMECQMJMJCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16BrN3O/c14-11-7-5-10(6-8-11)13(18)17-16-12-4-2-1-3-9-15-12/h5-8H,1-4,9H2,(H,15,16)(H,17,18)/p+1.
What are the key properties of 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide?
4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide has a molecular weight of 311.20 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide is sourced from PubChem (CID 6920694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).