4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide

C14H17BrN2O3 — CID 103742462

IUPAC4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
SMILESCC(C)C1(CNC(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17BrN2O3/c1-9(2)14(5-6-14)8-16-13(18)10-3-4-11(15)12(7-10)17(19)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyKKYUPKZWYWTATK-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.52
Rot. Bonds5

About 4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide

4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide (PubChem CID 103742462) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
PubChem CID103742462
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
SMILESCC(C)C1(CNC(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17BrN2O3/c1-9(2)14(5-6-14)8-16-13(18)10-3-4-11(15)12(7-10)17(19)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyKKYUPKZWYWTATK-UHFFFAOYSA-N
XLogP3.52
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-bromo-3-hydroxy-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103873707
4-bromo-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741437
4-bromo-3-nitro-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 30389994
4-bromo-N-[(1-propan-2-ylcyclopropyl)methyl]-3-sulfamoylbenzamide
CID 103743847
2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 106547537
4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965821
4-bromo-N-(3-ethyl-2-hydroxypentyl)-3-nitrobenzamide
CID 106285005
5-fluoro-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742455
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163264
2-amino-5-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 102977042
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide?
The IUPAC name of 4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide (CID 103742462) is 4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide is CC(C)C1(CNC(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide?
The InChIKey is KKYUPKZWYWTATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9(2)14(5-6-14)8-16-13(18)10-3-4-11(15)12(7-10)17(19)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18).
What are the key properties of 4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide?
4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide has a molecular weight of 341.21 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide is sourced from PubChem (CID 103742462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).