N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide

C14H9BrClFN2O4 — CID 17496278

IUPACN-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
SMILESCOc1c(Br)cc(F)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrClFN2O4/c1-23-13-9(15)5-8(17)6-11(13)18-14(20)7-2-3-10(16)12(4-7)19(21)22/h2-6H,1H3,(H,18,20)
InChIKeyPEBPJAXMVWUYNX-UHFFFAOYSA-N
MW403.59 g/mol
LogP4.41
Rot. Bonds4

About N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide

N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide (PubChem CID 17496278) has the molecular formula C14H9BrClFN2O4 and a molecular weight of 403.59 g/mol. Its IUPAC name is N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
PubChem CID17496278
Molecular FormulaC14H9BrClFN2O4
Molecular Weight403.59 g/mol
Exact Mass401.94
IUPAC NameN-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
SMILESCOc1c(Br)cc(F)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrClFN2O4/c1-23-13-9(15)5-8(17)6-11(13)18-14(20)7-2-3-10(16)12(4-7)19(21)22/h2-6H,1H3,(H,18,20)
InChIKeyPEBPJAXMVWUYNX-UHFFFAOYSA-N
XLogP4.41
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
N-(5-bromo-2-chlorophenyl)-4-chloro-3-nitrobenzamide
CID 62908558
N-(2-bromo-4-fluorophenyl)-3-chloro-4-nitrobenzamide
CID 82778464
N-(2-bromo-4-ethylphenyl)-4-chloro-3-nitrobenzamide
CID 53268105
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
N-(5-acetamido-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
CID 26243257
3-chloro-N-(2-chloro-5-fluorophenyl)-4-nitrobenzamide
CID 103873201
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide
CID 55896579
4-bromo-N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-nitrobenzamide
CID 26159725
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342342

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide?
The IUPAC name of N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide (CID 17496278) is N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide is COc1c(Br)cc(F)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide?
The InChIKey is PEBPJAXMVWUYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2O4/c1-23-13-9(15)5-8(17)6-11(13)18-14(20)7-2-3-10(16)12(4-7)19(21)22/h2-6H,1H3,(H,18,20).
What are the key properties of N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide?
N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide has a molecular weight of 403.59 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-fluoro-2-methoxyphenyl)-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 17496278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).