N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide

C13H11BrN2O4S — CID 102741569

IUPACN-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O4S/c1-15(6-8-4-12(14)21-7-8)13(18)10-5-9(17)2-3-11(10)16(19)20/h2-5,7,17H,6H2,1H3
InChIKeyVAFXIWNIBPNFRH-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.40
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide

N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide (PubChem CID 102741569) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
PubChem CID102741569
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O4S/c1-15(6-8-4-12(14)21-7-8)13(18)10-5-9(17)2-3-11(10)16(19)20/h2-5,7,17H,6H2,1H3
InChIKeyVAFXIWNIBPNFRH-UHFFFAOYSA-N
XLogP3.40
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
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

4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide
CID 61409579
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 61409828
N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
CID 61409955
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
CID 54984126
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide
CID 60785453
N-[(5-bromothiophen-3-yl)methyl]-2,5-dichloro-N-methylbenzamide
CID 47389181
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbenzamide
CID 65307667
N-[(5-bromothiophen-3-yl)methyl]-4-chloro-N-methylpyridine-3-carboxamide
CID 81226605
1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone
CID 115964078
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
5-hydroxy-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-nitrobenzamide
CID 102741846
N-[(5-bromothiophen-3-yl)methyl]-2-fluoro-N,5-dimethylbenzamide
CID 62515714

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide (CID 102741569) is N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide is CN(Cc1csc(Br)c1)C(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide?
The InChIKey is VAFXIWNIBPNFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-15(6-8-4-12(14)21-7-8)13(18)10-5-9(17)2-3-11(10)16(19)20/h2-5,7,17H,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide?
N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide has a molecular weight of 371.21 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 102741569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).