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

C13H16BrN3O — CID 680764

IUPAC4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide
SMILESO=C(NNC1=NCCCCC1)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)
InChIKeyUOVQMECQMJMJCE-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.66
Rot. Bonds1

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

4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide (PubChem CID 680764) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide
PubChem CID680764
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide
SMILESO=C(NNC1=NCCCCC1)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)
InChIKeyUOVQMECQMJMJCE-UHFFFAOYSA-N
XLogP2.66
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)benzohydrazide
CID 6920694
1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide
CID 134103642
(1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol
CID 54405742
4-bromo-N'-(3-oxocyclohexen-1-yl)benzohydrazide
CID 2381275
1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea
CID 21406183
N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21236185
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
4-bromo-N-cycloheptylbenzamide
CID 2843132
4-bromo-N-cyclooctylbenzamide
CID 902872
1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride
CID 44789159
N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide
CID 10353883
methyl N-[(4-bromobenzoyl)amino]carbamate
CID 54790998

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide?
The IUPAC name of 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide (CID 680764) is 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide.
What is the SMILES notation for 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide?
The canonical SMILES for 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide is O=C(NNC1=NCCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide?
The InChIKey is UOVQMECQMJMJCE-UHFFFAOYSA-N. 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).
What are the key properties of 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide?
4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide has a molecular weight of 310.19 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide is sourced from PubChem (CID 680764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).