3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide

C12H12BrN3O2 — CID 135900509

IUPAC3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide
SMILESCc1ccccc1C/N=C(\NO)c1cc(Br)no1
InChIInChI=1S/C12H12BrN3O2/c1-8-4-2-3-5-9(8)7-14-12(15-17)10-6-11(13)16-18-10/h2-6,17H,7H2,1H3,(H,14,15)
InChIKeyPMHDTGUCTDIGQU-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.67
Rot. Bonds3

About 3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide

3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide (PubChem CID 135900509) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide.

Molecular Properties

Compound Name3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide
PubChem CID135900509
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide
SMILESCc1ccccc1C/N=C(\NO)c1cc(Br)no1
InChIInChI=1S/C12H12BrN3O2/c1-8-4-2-3-5-9(8)7-14-12(15-17)10-6-11(13)16-18-10/h2-6,17H,7H2,1H3,(H,14,15)
InChIKeyPMHDTGUCTDIGQU-UHFFFAOYSA-N
XLogP2.67
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylphenyl)methylimino]pentan-2-one
CID 123825022
1,2-bis[(2-methylphenyl)methyl]guanidine
CID 19974401
(NZ)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine
CID 137231092
(NE)-N-[1-(3-bromo-1,2-oxazol-5-yl)butylidene]hydroxylamine
CID 135603610
3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96610767
N'-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 63175435
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554209
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111359571
1-(diaminomethylideneamino)-2-[(2-methylphenyl)methyl]guanidine;hydrochloride
CID 175917491
N-[(2-bromophenyl)methyl]-4-phenylbutan-2-imine
CID 159996667
N-ethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111360785
2-[(2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912166

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide?
The IUPAC name of 3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide (CID 135900509) is 3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide.
What is the SMILES notation for 3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide?
The canonical SMILES for 3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide is Cc1ccccc1C/N=C(\NO)c1cc(Br)no1.
What is the InChIKey of 3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide?
The InChIKey is PMHDTGUCTDIGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-8-4-2-3-5-9(8)7-14-12(15-17)10-6-11(13)16-18-10/h2-6,17H,7H2,1H3,(H,14,15).
What are the key properties of 3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide?
3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide has a molecular weight of 310.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide is sourced from PubChem (CID 135900509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).