N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide

C11H12BrN3O3 — CID 79768241

IUPACN-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrN3O3/c1-2-5-13-7-11(16)14-8-3-4-9(12)10(6-8)15(17)18/h2-4,6,13H,1,5,7H2,(H,14,16)
InChIKeyZKWLJQAQNCNNSH-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.07
Rot. Bonds6

About N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide

N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide (PubChem CID 79768241) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide
PubChem CID79768241
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC NameN-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrN3O3/c1-2-5-13-7-11(16)14-8-3-4-9(12)10(6-8)15(17)18/h2-4,6,13H,1,5,7H2,(H,14,16)
InChIKeyZKWLJQAQNCNNSH-UHFFFAOYSA-N
XLogP2.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79279349
6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid
CID 79767512
N-(3-bromo-4-methoxyphenyl)-2-(prop-2-enylamino)acetamide
CID 79280621
N-(4-bromo-3-nitrophenyl)-2-ethoxyacetamide
CID 79767714
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78914569
N-(4-chloro-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79285958
N-(3-acetylphenyl)-2-(prop-2-enylamino)acetamide
CID 78908291
N-(3-fluoro-4-hydroxyphenyl)-2-(prop-2-enylamino)acetamide
CID 79278789
N-(4-methyl-3-sulfamoylphenyl)-2-(prop-2-enylamino)acetamide
CID 78912240
N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 79767852
N-(4-acetamido-3-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 79285856

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide?
The IUPAC name of N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide (CID 79768241) is N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide.
What is the SMILES notation for N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide?
The canonical SMILES for N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide is C=CCNCC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide?
The InChIKey is ZKWLJQAQNCNNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-2-5-13-7-11(16)14-8-3-4-9(12)10(6-8)15(17)18/h2-4,6,13H,1,5,7H2,(H,14,16).
What are the key properties of N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide?
N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide has a molecular weight of 314.14 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide is sourced from PubChem (CID 79768241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).