N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide

C12H14BrN3O2 — CID 77039302

IUPACN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide
SMILESNC(=NO)C(NC(=O)c1cccc(Br)c1)C1CC1
InChIInChI=1S/C12H14BrN3O2/c13-9-3-1-2-8(6-9)12(17)15-10(7-4-5-7)11(14)16-18/h1-3,6-7,10,18H,4-5H2,(H2,14,16)(H,15,17)
InChIKeyTZEQGNYTXHEFLC-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.70
Rot. Bonds4

About N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide (PubChem CID 77039302) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide
PubChem CID77039302
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide
SMILESNC(=NO)C(NC(=O)c1cccc(Br)c1)C1CC1
InChIInChI=1S/C12H14BrN3O2/c13-9-3-1-2-8(6-9)12(17)15-10(7-4-5-7)11(14)16-18/h1-3,6-7,10,18H,4-5H2,(H2,14,16)(H,15,17)
InChIKeyTZEQGNYTXHEFLC-UHFFFAOYSA-N
XLogP1.70
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.70
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

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide
CID 77039305
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromobenzamide
CID 61124988
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide
CID 77038955
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide
CID 77064909
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromothiophene-2-carboxamide
CID 77039239
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide
CID 77039184
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)naphthalene-1-carboxamide
CID 77038961
2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 62696891
N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide
CID 81262533
3-bromo-N-(2-chloro-2-cyclopropylethyl)benzamide
CID 114305198
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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide (CID 77039302) is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide is NC(=NO)C(NC(=O)c1cccc(Br)c1)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide?
The InChIKey is TZEQGNYTXHEFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-9-3-1-2-8(6-9)12(17)15-10(7-4-5-7)11(14)16-18/h1-3,6-7,10,18H,4-5H2,(H2,14,16)(H,15,17).
What are the key properties of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide?
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide has a molecular weight of 312.17 g/mol, XLogP of 1.70, 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)-3-bromobenzamide is sourced from PubChem (CID 77039302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).