N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide

C12H15BrClN3O2 — CID 81307916

IUPACN-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(C/C(N)=N/O)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H15BrClN3O2/c1-7(2)17(6-11(15)16-19)12(18)8-3-4-9(13)10(14)5-8/h3-5,7,19H,6H2,1-2H3,(H2,15,16)
InChIKeyUOSGAWBMKVLVJX-UHFFFAOYSA-N
MW348.63 g/mol
LogP2.70
Rot. Bonds4

About N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide

N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide (PubChem CID 81307916) has the molecular formula C12H15BrClN3O2 and a molecular weight of 348.63 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide
PubChem CID81307916
Molecular FormulaC12H15BrClN3O2
Molecular Weight348.63 g/mol
Exact Mass347.00
IUPAC NameN-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(C/C(N)=N/O)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H15BrClN3O2/c1-7(2)17(6-11(15)16-19)12(18)8-3-4-9(13)10(14)5-8/h3-5,7,19H,6H2,1-2H3,(H2,15,16)
InChIKeyUOSGAWBMKVLVJX-UHFFFAOYSA-N
XLogP2.70
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 52.70
H-Bond Donors ≤ 52
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-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide
CID 77044558
N-(2-amino-2-oxoethyl)-3-chloro-4-hydroxy-N-propan-2-ylbenzamide
CID 54943086
N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
CID 79731686
N-(2-amino-2-hydroxyiminoethyl)-N-propan-2-yl-3-propan-2-yloxybenzamide
CID 77044882
N-(2-amino-2-hydroxyiminoethyl)-3-chloro-N-propan-2-ylpyridine-4-carboxamide
CID 77135187
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-propan-2-ylpyridazine-4-carboxamide
CID 104672040
4-bromo-3-chloro-N-propan-2-yl-N-(pyridin-2-ylmethyl)benzamide
CID 80974170
2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid
CID 114103223
2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 55161786
N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide
CID 81472234
3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide
CID 107993605
4-bromo-3-chloro-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 80979921

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide?
The IUPAC name of N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide (CID 81307916) is N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide is CC(C)N(C/C(N)=N/O)C(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide?
The InChIKey is UOSGAWBMKVLVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3O2/c1-7(2)17(6-11(15)16-19)12(18)8-3-4-9(13)10(14)5-8/h3-5,7,19H,6H2,1-2H3,(H2,15,16).
What are the key properties of N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide?
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide has a molecular weight of 348.63 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide is sourced from PubChem (CID 81307916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).