N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide

C13H18BrN3O2 — CID 55101444

IUPACN-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide
SMILESCCC(C/C(N)=N/O)NC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C13H18BrN3O2/c1-3-10(7-12(15)17-19)16-13(18)11-5-4-9(14)6-8(11)2/h4-6,10,19H,3,7H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyATNYXEDSJXRPPQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.40
Rot. Bonds5

About N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide

N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide (PubChem CID 55101444) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide
PubChem CID55101444
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide
SMILESCCC(C/C(N)=N/O)NC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C13H18BrN3O2/c1-3-10(7-12(15)17-19)16-13(18)11-5-4-9(14)6-8(11)2/h4-6,10,19H,3,7H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyATNYXEDSJXRPPQ-UHFFFAOYSA-N
XLogP2.40
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide?
The IUPAC name of N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide (CID 55101444) is N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide.
What is the SMILES notation for N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide?
The canonical SMILES for N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide is CCC(C/C(N)=N/O)NC(=O)c1ccc(Br)cc1C.
What is the InChIKey of N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide?
The InChIKey is ATNYXEDSJXRPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-3-10(7-12(15)17-19)16-13(18)11-5-4-9(14)6-8(11)2/h4-6,10,19H,3,7H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide?
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide has a molecular weight of 328.21 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide is sourced from PubChem (CID 55101444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).