3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide

C13H11BrN2O3S — CID 47234431

IUPAC3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1sccc1Br
InChIInChI=1S/C13H11BrN2O3S/c1-15(13(17)12-11(14)5-6-20-12)8-9-3-2-4-10(7-9)16(18)19/h2-7H,8H2,1H3
InChIKeyRHXQZBIUNBRGFQ-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.69
Rot. Bonds4

About 3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide

3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide (PubChem CID 47234431) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide
PubChem CID47234431
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1sccc1Br
InChIInChI=1S/C13H11BrN2O3S/c1-15(13(17)12-11(14)5-6-20-12)8-9-3-2-4-10(7-9)16(18)19/h2-7H,8H2,1H3
InChIKeyRHXQZBIUNBRGFQ-UHFFFAOYSA-N
XLogP3.69
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.69
H-Bond Donors ≤ 50
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

3-bromo-N-methyl-N-(3-nitrophenyl)thiophene-2-carboxamide
CID 166434950
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide
CID 60955589
6-chloro-N-methyl-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide
CID 62234937
1-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopropane-1-carboxamide
CID 65464041
3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide
CID 60778208
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]furan-3-carboxamide
CID 106686292
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 115648822
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]-2-thiophen-2-ylacetamide
CID 115286632
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide (CID 47234431) is 3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide is CN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is RHXQZBIUNBRGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-15(13(17)12-11(14)5-6-20-12)8-9-3-2-4-10(7-9)16(18)19/h2-7H,8H2,1H3.
What are the key properties of 3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide?
3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 355.21 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 47234431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).