N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide

C13H12BrN3O3S — CID 115549297

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)NCc2sccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O3S/c1-15-10-4-2-3-8(12(10)17(19)20)13(18)16-7-11-9(14)5-6-21-11/h2-6,15H,7H2,1H3,(H,16,18)
InChIKeyXXTYXLSOEZZEJN-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.39
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide

N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide (PubChem CID 115549297) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide
PubChem CID115549297
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)NCc2sccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O3S/c1-15-10-4-2-3-8(12(10)17(19)20)13(18)16-7-11-9(14)5-6-21-11/h2-6,15H,7H2,1H3,(H,16,18)
InChIKeyXXTYXLSOEZZEJN-UHFFFAOYSA-N
XLogP3.39
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 115548761
3-(methylamino)-2-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 115548346
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408432
3-[(3-bromothiophen-2-yl)methylamino]-N,2-dimethylbenzamide
CID 115380075
3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide
CID 115548695
N-(4-fluorophenyl)-3-(methylamino)-2-nitrobenzamide
CID 115548321
N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide
CID 112696487
3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
CID 115548112
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-fluorobenzamide
CID 78986020
N-[1-(dimethylamino)propan-2-yl]-3-(methylamino)-2-nitrobenzamide
CID 82950772

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide (CID 115549297) is N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide is CNc1cccc(C(=O)NCc2sccc2Br)c1[N+](=O)[O-].
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide?
The InChIKey is XXTYXLSOEZZEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-15-10-4-2-3-8(12(10)17(19)20)13(18)16-7-11-9(14)5-6-21-11/h2-6,15H,7H2,1H3,(H,16,18).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide?
N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide has a molecular weight of 370.23 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 115549297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).