N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide

C12H15BrN2O4 — CID 106184128

IUPACN-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide
SMILESCOCC(CBr)NC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-8-4-3-5-10(15(17)18)11(8)12(16)14-9(6-13)7-19-2/h3-5,9H,6-7H2,1-2H3,(H,14,16)
InChIKeyNEFOBFXRAWCHSJ-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.04
Rot. Bonds6

About N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide

N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide (PubChem CID 106184128) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide
PubChem CID106184128
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide
SMILESCOCC(CBr)NC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-8-4-3-5-10(15(17)18)11(8)12(16)14-9(6-13)7-19-2/h3-5,9H,6-7H2,1-2H3,(H,14,16)
InChIKeyNEFOBFXRAWCHSJ-UHFFFAOYSA-N
XLogP2.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-3-methoxypropan-2-yl)-2,6-dihydroxybenzamide
CID 106184915
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
CID 106183783
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-6-nitrobenzamide
CID 81414526
3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81395438
N-(2-bromo-3-methoxypropyl)-N,2-dimethyl-6-nitrobenzamide
CID 80671334
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
(2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid
CID 28880412
N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
CID 106156275
2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide
CID 99842764
(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 28880396
N-(4-methoxyphenyl)-2-methyl-6-nitrobenzamide
CID 18174615
N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
CID 113492598

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide (CID 106184128) is N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide is COCC(CBr)NC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide?
The InChIKey is NEFOBFXRAWCHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-8-4-3-5-10(15(17)18)11(8)12(16)14-9(6-13)7-19-2/h3-5,9H,6-7H2,1-2H3,(H,14,16).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide?
N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide has a molecular weight of 331.17 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 106184128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).