N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide

C13H16BrN3O2 — CID 77064909

IUPACN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC(C(N)=NO)C1CC1
InChIInChI=1S/C13H16BrN3O2/c1-7-2-5-9(14)6-10(7)13(18)16-11(8-3-4-8)12(15)17-19/h2,5-6,8,11,19H,3-4H2,1H3,(H2,15,17)(H,16,18)
InChIKeyMCZWLKWSTWJDBY-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.01
Rot. Bonds4

About N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide (PubChem CID 77064909) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide
PubChem CID77064909
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC(C(N)=NO)C1CC1
InChIInChI=1S/C13H16BrN3O2/c1-7-2-5-9(14)6-10(7)13(18)16-11(8-3-4-8)12(15)17-19/h2,5-6,8,11,19H,3-4H2,1H3,(H2,15,17)(H,16,18)
InChIKeyMCZWLKWSTWJDBY-UHFFFAOYSA-N
XLogP2.01
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(1-cyclopropylethyl)-2-methylbenzamide
CID 65306796
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide
CID 77039302
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide
CID 77039184
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2,4-dichlorobenzamide
CID 77038466
N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-2-chloro-5-hydroxybenzamide
CID 106502803
5-bromo-N-(1-cyclohexylethyl)-2-methylbenzamide
CID 65309722
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromothiophene-2-carboxamide
CID 77039239
N-(1-amino-1-oxopropan-2-yl)-5-bromo-2-methylbenzamide
CID 65307034
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-(3,4-dimethylphenyl)acetamide
CID 77039374
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methoxybenzamide
CID 77038556
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-methylpyridine-2-carboxamide
CID 77038548
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)naphthalene-1-carboxamide
CID 77038961

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide (CID 77064909) is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NC(C(N)=NO)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide?
The InChIKey is MCZWLKWSTWJDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-7-2-5-9(14)6-10(7)13(18)16-11(8-3-4-8)12(15)17-19/h2,5-6,8,11,19H,3-4H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide?
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide has a molecular weight of 326.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide is sourced from PubChem (CID 77064909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).