N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide

C12H14BrClN2O4 — CID 106244850

IUPACN-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide
SMILESCOCC(Br)CCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrClN2O4/c1-20-7-8(13)4-5-15-12(17)10-3-2-9(14)6-11(10)16(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)
InChIKeyBWQGOTHJXTXMTG-UHFFFAOYSA-N
MW365.61 g/mol
LogP2.78
Rot. Bonds7

About N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide

N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide (PubChem CID 106244850) has the molecular formula C12H14BrClN2O4 and a molecular weight of 365.61 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide
PubChem CID106244850
Molecular FormulaC12H14BrClN2O4
Molecular Weight365.61 g/mol
Exact Mass363.98
IUPAC NameN-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide
SMILESCOCC(Br)CCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrClN2O4/c1-20-7-8(13)4-5-15-12(17)10-3-2-9(14)6-11(10)16(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)
InChIKeyBWQGOTHJXTXMTG-UHFFFAOYSA-N
XLogP2.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 52.78
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

2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
CID 106245083
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide
CID 60578491
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 80671238
N-(3-bromo-4-methoxybutyl)-5-chloropyridine-2-carboxamide
CID 106245143
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
4-chloro-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-2-nitrobenzamide
CID 55736753
N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
CID 106244956

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide (CID 106244850) is N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide is COCC(Br)CCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide?
The InChIKey is BWQGOTHJXTXMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O4/c1-20-7-8(13)4-5-15-12(17)10-3-2-9(14)6-11(10)16(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,15,17).
What are the key properties of N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide?
N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide has a molecular weight of 365.61 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 106244850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).