N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide

C12H13Br2ClN2O3 — CID 107867979

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13Br2ClN2O3/c1-2-12(6-13,7-14)16-11(18)9-4-3-8(15)5-10(9)17(19)20/h3-5H,2,6-7H2,1H3,(H,16,18)
InChIKeyGBBXKMZUOSNLMO-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.92
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide (PubChem CID 107867979) has the molecular formula C12H13Br2ClN2O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
PubChem CID107867979
Molecular FormulaC12H13Br2ClN2O3
Molecular Weight428.51 g/mol
Exact Mass425.90
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13Br2ClN2O3/c1-2-12(6-13,7-14)16-11(18)9-4-3-8(15)5-10(9)17(19)20/h3-5H,2,6-7H2,1H3,(H,16,18)
InChIKeyGBBXKMZUOSNLMO-UHFFFAOYSA-N
XLogP3.92
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.92
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-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide
CID 107867840
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide
CID 103945607
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide
CID 107867842
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
CID 107867999
N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide
CID 114307538
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 43074434
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
CID 107866662
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
CID 3319431

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide (CID 107867979) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide is CCC(CBr)(CBr)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide?
The InChIKey is GBBXKMZUOSNLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2ClN2O3/c1-2-12(6-13,7-14)16-11(18)9-4-3-8(15)5-10(9)17(19)20/h3-5H,2,6-7H2,1H3,(H,16,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide has a molecular weight of 428.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 107867979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).