3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide

C11H12Br2N2O3 — CID 114307736

IUPAC3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
SMILESCCC(CBr)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12Br2N2O3/c1-2-9(6-12)14-11(16)7-3-8(13)5-10(4-7)15(17)18/h3-5,9H,2,6H2,1H3,(H,14,16)
InChIKeyNVJKBNULSOWNEL-UHFFFAOYSA-N
MW380.04 g/mol
LogP3.26
Rot. Bonds5

About 3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide

3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide (PubChem CID 114307736) has the molecular formula C11H12Br2N2O3 and a molecular weight of 380.04 g/mol. Its IUPAC name is 3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
PubChem CID114307736
Molecular FormulaC11H12Br2N2O3
Molecular Weight380.04 g/mol
Exact Mass377.92
IUPAC Name3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
SMILESCCC(CBr)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12Br2N2O3/c1-2-9(6-12)14-11(16)7-3-8(13)5-10(4-7)15(17)18/h3-5,9H,2,6H2,1H3,(H,14,16)
InChIKeyNVJKBNULSOWNEL-UHFFFAOYSA-N
XLogP3.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.04
LogP ≤ 53.26
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-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 114307815
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide
CID 114010023
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 103820509
3-bromo-N-(2-chlorobutyl)-5-nitrobenzamide
CID 113492849
(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926545
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
CID 106184238
N-(1-bromobutan-2-yl)-3,5-dichlorobenzamide
CID 114307803
3,5-dibromo-N-(1-bromo-4-methylpentan-2-yl)benzamide
CID 107975115
3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 115409904
3-bromo-N-(1-bromo-2-methylbutan-2-yl)-5-nitrobenzamide
CID 113275611

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide (CID 114307736) is 3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide is CCC(CBr)NC(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide?
The InChIKey is NVJKBNULSOWNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O3/c1-2-9(6-12)14-11(16)7-3-8(13)5-10(4-7)15(17)18/h3-5,9H,2,6H2,1H3,(H,14,16).
What are the key properties of 3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide?
3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide has a molecular weight of 380.04 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 114307736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).