3-bromo-N-(4-nitronaphthalen-1-yl)propanamide

C13H11BrN2O3 — CID 23109836

IUPAC3-bromo-N-(4-nitronaphthalen-1-yl)propanamide
SMILESO=C(CCBr)Nc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H11BrN2O3/c14-8-7-13(17)15-11-5-6-12(16(18)19)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,15,17)
InChIKeyXRVSBMCEFGZVNT-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.47
Rot. Bonds4

About 3-bromo-N-(4-nitronaphthalen-1-yl)propanamide

3-bromo-N-(4-nitronaphthalen-1-yl)propanamide (PubChem CID 23109836) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-bromo-N-(4-nitronaphthalen-1-yl)propanamide.

Molecular Properties

Compound Name3-bromo-N-(4-nitronaphthalen-1-yl)propanamide
PubChem CID23109836
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name3-bromo-N-(4-nitronaphthalen-1-yl)propanamide
SMILESO=C(CCBr)Nc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H11BrN2O3/c14-8-7-13(17)15-11-5-6-12(16(18)19)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,15,17)
InChIKeyXRVSBMCEFGZVNT-UHFFFAOYSA-N
XLogP3.47
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

6-bromo-N-(4-nitronaphthalen-1-yl)hexanamide
CID 58925290
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
5-bromo-N-(4-hydroxy-2-nitrophenyl)pentanamide
CID 107908520
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-bromoacetyl bromide;2-bromo-N-(2-nitrophenyl)acetamide
CID 158137216
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
1-(fluoromethyl)-4-nitronaphthalene
CID 12749164

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-nitronaphthalen-1-yl)propanamide?
The IUPAC name of 3-bromo-N-(4-nitronaphthalen-1-yl)propanamide (CID 23109836) is 3-bromo-N-(4-nitronaphthalen-1-yl)propanamide.
What is the SMILES notation for 3-bromo-N-(4-nitronaphthalen-1-yl)propanamide?
The canonical SMILES for 3-bromo-N-(4-nitronaphthalen-1-yl)propanamide is O=C(CCBr)Nc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 3-bromo-N-(4-nitronaphthalen-1-yl)propanamide?
The InChIKey is XRVSBMCEFGZVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-8-7-13(17)15-11-5-6-12(16(18)19)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,15,17).
What are the key properties of 3-bromo-N-(4-nitronaphthalen-1-yl)propanamide?
3-bromo-N-(4-nitronaphthalen-1-yl)propanamide has a molecular weight of 323.15 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-nitronaphthalen-1-yl)propanamide is sourced from PubChem (CID 23109836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).