3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide

C13H16Br2N2O3 — CID 107206206

IUPAC3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide
SMILESCN(CCCCCBr)C(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16Br2N2O3/c1-16(6-4-2-3-5-14)13(18)10-7-11(15)9-12(8-10)17(19)20/h7-9H,2-6H2,1H3
InChIKeyRFNRUWPVBARUCH-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.99
Rot. Bonds7

About 3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide

3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide (PubChem CID 107206206) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is 3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide
PubChem CID107206206
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide
SMILESCN(CCCCCBr)C(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16Br2N2O3/c1-16(6-4-2-3-5-14)13(18)10-7-11(15)9-12(8-10)17(19)20/h7-9H,2-6H2,1H3
InChIKeyRFNRUWPVBARUCH-UHFFFAOYSA-N
XLogP3.99
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,n-Diisopropyl-3-nitrobenzamide
CID 221836
3-Bromo-N-methyl-5-nitrobenzamide
CID 22252686
(4-Benzylpiperazin-1-yl)(4-bromo-3-nitrophenyl)methanone
CID 3110863
N-[(3-bromophenyl)methyl]-3,5-dinitrobenzamide
CID 90654809
N,N-di(butan-2-yl)-3-nitrobenzamide
CID 2932467
N,N-diethyl-3-nitrobenzamide
CID 347741
N,N-diethyl-3-fluoro-5-nitrobenzamide
CID 78953335
2-bromo-N-(2-methylprop-2-enyl)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 117652051
5-bromo-2-fluoro-N-methyl-3-nitrobenzamide
CID 156774919
5-bromo-2-fluoro-N,N-dimethyl-3-nitrobenzamide
CID 166454311
tert-butyl (2R,6S)-4-(5-bromo-2-fluoro-3-nitrobenzoyl)-2,6-dimethylpiperazine-1-carboxylate
CID 167505990
(5-bromo-2-fluoro-3-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 167506012

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide (CID 107206206) is 3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide is CN(CCCCCBr)C(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide?
The InChIKey is RFNRUWPVBARUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-16(6-4-2-3-5-14)13(18)10-7-11(15)9-12(8-10)17(19)20/h7-9H,2-6H2,1H3.
What are the key properties of 3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide?
3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide has a molecular weight of 408.09 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 107206206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).