N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide

C11H13BrN2O3 — CID 114310486

IUPACN-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(C)CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3/c1-7-3-4-9(5-10(7)14(16)17)11(15)13-8(2)6-12/h3-5,8H,6H2,1-2H3,(H,13,15)
InChIKeyDYUKZETWWVGUFR-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.42
Rot. Bonds4

About N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide

N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide (PubChem CID 114310486) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
PubChem CID114310486
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC NameN-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(C)CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3/c1-7-3-4-9(5-10(7)14(16)17)11(15)13-8(2)6-12/h3-5,8H,6H2,1-2H3,(H,13,15)
InChIKeyDYUKZETWWVGUFR-UHFFFAOYSA-N
XLogP2.42
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.42
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-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
CID 113273558
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide
CID 113274084
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 43405847
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 40820702

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide (CID 114310486) is N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(C)CBr)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide?
The InChIKey is DYUKZETWWVGUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-7-3-4-9(5-10(7)14(16)17)11(15)13-8(2)6-12/h3-5,8H,6H2,1-2H3,(H,13,15).
What are the key properties of N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide?
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide has a molecular weight of 301.14 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 114310486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).