N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide

C12H9BrN2O4S — CID 103746388

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
SMILESO=C(NCc1cc(Br)cs1)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C12H9BrN2O4S/c13-7-4-8(20-6-7)5-14-12(17)9-2-1-3-10(11(9)16)15(18)19/h1-4,6,16H,5H2,(H,14,17)
InChIKeyNLIFRKKZKUSAAA-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.05
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide

N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide (PubChem CID 103746388) has the molecular formula C12H9BrN2O4S and a molecular weight of 357.19 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
PubChem CID103746388
Molecular FormulaC12H9BrN2O4S
Molecular Weight357.19 g/mol
Exact Mass355.95
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
SMILESO=C(NCc1cc(Br)cs1)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C12H9BrN2O4S/c13-7-4-8(20-6-7)5-14-12(17)9-2-1-3-10(11(9)16)15(18)19/h1-4,6,16H,5H2,(H,14,17)
InChIKeyNLIFRKKZKUSAAA-UHFFFAOYSA-N
XLogP3.05
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.05
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

N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 60793136
N-[(4-bromothiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 113254483
2-hydroxy-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 103800073
2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 103746398
N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103800416
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluorobenzamide
CID 80979266
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-hydroxybenzamide
CID 107729654
N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
CID 60794569
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide
CID 112729651
N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide
CID 47250405
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
CID 58418423
CID 58418423

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide (CID 103746388) is N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide is O=C(NCc1cc(Br)cs1)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide?
The InChIKey is NLIFRKKZKUSAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4S/c13-7-4-8(20-6-7)5-14-12(17)9-2-1-3-10(11(9)16)15(18)19/h1-4,6,16H,5H2,(H,14,17).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide?
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide has a molecular weight of 357.19 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 103746388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).