N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide

C12H15BrN2O4 — CID 104784829

IUPACN-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(C)CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-8(6-13)7-14-12(16)9-3-4-10(15(17)18)11(5-9)19-2/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyBEZYIIJGYJABLR-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.36
Rot. Bonds6

About N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide

N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide (PubChem CID 104784829) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
PubChem CID104784829
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC NameN-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(C)CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-8(6-13)7-14-12(16)9-3-4-10(15(17)18)11(5-9)19-2/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyBEZYIIJGYJABLR-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119997019
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide
CID 104784801
N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
CID 66107117
N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide
CID 104784809
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide (CID 104784829) is N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NCC(C)CBr)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide?
The InChIKey is BEZYIIJGYJABLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-8(6-13)7-14-12(16)9-3-4-10(15(17)18)11(5-9)19-2/h3-5,8H,6-7H2,1-2H3,(H,14,16).
What are the key properties of N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide?
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide has a molecular weight of 331.17 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104784829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).