N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide

C15H13BrN2O4 — CID 24544683

IUPACN-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2O4/c1-9(10-2-5-12(16)6-3-10)17-15(20)11-4-7-13(18(21)22)14(19)8-11/h2-9,19H,1H3,(H,17,20)
InChIKeyKODJXJDMRNJKDJ-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.55
Rot. Bonds4

About N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide

N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide (PubChem CID 24544683) has the molecular formula C15H13BrN2O4 and a molecular weight of 365.18 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide
PubChem CID24544683
Molecular FormulaC15H13BrN2O4
Molecular Weight365.18 g/mol
Exact Mass364.01
IUPAC NameN-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2O4/c1-9(10-2-5-12(16)6-3-10)17-15(20)11-4-7-13(18(21)22)14(19)8-11/h2-9,19H,1H3,(H,17,20)
InChIKeyKODJXJDMRNJKDJ-UHFFFAOYSA-N
XLogP3.55
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 18231117
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
CID 113237672
N-[1-(4-bromophenyl)ethyl]-3-chloro-4-hydroxybenzamide
CID 47097730
3-fluoro-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 62681450
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
N-[1-(4-bromophenyl)ethyl]-3-fluoro-4-methylbenzamide
CID 45351842
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 7733481
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide
CID 26468357

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide (CID 24544683) is N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide is CC(NC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide?
The InChIKey is KODJXJDMRNJKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O4/c1-9(10-2-5-12(16)6-3-10)17-15(20)11-4-7-13(18(21)22)14(19)8-11/h2-9,19H,1H3,(H,17,20).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide?
N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide has a molecular weight of 365.18 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide is sourced from PubChem (CID 24544683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).