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

C14H17BrN2O3 — CID 106547537

IUPAC2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
SMILESCC(C)C1(CNC(=O)c2cccc([N+](=O)[O-])c2Br)CC1
InChIInChI=1S/C14H17BrN2O3/c1-9(2)14(6-7-14)8-16-13(18)10-4-3-5-11(12(10)15)17(19)20/h3-5,9H,6-8H2,1-2H3,(H,16,18)
InChIKeyXCEBAXOGXIJYSM-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.52
Rot. Bonds5

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

2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide (PubChem CID 106547537) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
PubChem CID106547537
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
SMILESCC(C)C1(CNC(=O)c2cccc([N+](=O)[O-])c2Br)CC1
InChIInChI=1S/C14H17BrN2O3/c1-9(2)14(6-7-14)8-16-13(18)10-4-3-5-11(12(10)15)17(19)20/h3-5,9H,6-8H2,1-2H3,(H,16,18)
InChIKeyXCEBAXOGXIJYSM-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-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742462
5-fluoro-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742455
2-amino-5-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 102977042
2,6-difluoro-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742620
2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 113367081
2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide
CID 106547494
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
CID 115362547
2-(methylamino)-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 104773289
1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369460
2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide
CID 115936896
2,4-dihydroxy-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742421
2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 114114627

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide?
The IUPAC name of 2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide (CID 106547537) is 2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide.
What is the SMILES notation for 2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide?
The canonical SMILES for 2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide is CC(C)C1(CNC(=O)c2cccc([N+](=O)[O-])c2Br)CC1.
What is the InChIKey of 2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide?
The InChIKey is XCEBAXOGXIJYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9(2)14(6-7-14)8-16-13(18)10-4-3-5-11(12(10)15)17(19)20/h3-5,9H,6-8H2,1-2H3,(H,16,18).
What are the key properties of 2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide?
2-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 2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide is sourced from PubChem (CID 106547537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).