N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide

C11H12BrClN2O3 — CID 113275303

IUPACN-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
SMILESCC(CBr)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrClN2O3/c1-7(5-12)6-14-11(16)10-8(13)3-2-4-9(10)15(17)18/h2-4,7H,5-6H2,1H3,(H,14,16)
InChIKeyLWSSMOWNJFTNQX-UHFFFAOYSA-N
MW335.59 g/mol
LogP3.01
Rot. Bonds5

About N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide

N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide (PubChem CID 113275303) has the molecular formula C11H12BrClN2O3 and a molecular weight of 335.59 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
PubChem CID113275303
Molecular FormulaC11H12BrClN2O3
Molecular Weight335.59 g/mol
Exact Mass333.97
IUPAC NameN-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
SMILESCC(CBr)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrClN2O3/c1-7(5-12)6-14-11(16)10-8(13)3-2-4-9(10)15(17)18/h2-4,7H,5-6H2,1H3,(H,14,16)
InChIKeyLWSSMOWNJFTNQX-UHFFFAOYSA-N
XLogP3.01
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 53.01
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

N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide
CID 106118239
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide
CID 107847753
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
N-(4-bromo-2-methylbutyl)-2,6-dichlorobenzamide
CID 114316754
2,6-dichloro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702472
2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131270632
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide?
The IUPAC name of N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide (CID 113275303) is N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide is CC(CBr)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide?
The InChIKey is LWSSMOWNJFTNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O3/c1-7(5-12)6-14-11(16)10-8(13)3-2-4-9(10)15(17)18/h2-4,7H,5-6H2,1H3,(H,14,16).
What are the key properties of N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide?
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide has a molecular weight of 335.59 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide is sourced from PubChem (CID 113275303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).