N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide

C11H10BrN3O3S — CID 54984126

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C11H10BrN3O3S/c1-14(5-7-4-9(12)19-6-7)11(16)8-2-3-10(13-8)15(17)18/h2-4,6,13H,5H2,1H3
InChIKeyMWSNXRNGNFTQJQ-UHFFFAOYSA-N
MW344.19 g/mol
LogP3.02
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 54984126) has the molecular formula C11H10BrN3O3S and a molecular weight of 344.19 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID54984126
Molecular FormulaC11H10BrN3O3S
Molecular Weight344.19 g/mol
Exact Mass342.96
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C11H10BrN3O3S/c1-14(5-7-4-9(12)19-6-7)11(16)8-2-3-10(13-8)15(17)18/h2-4,6,13H,5H2,1H3
InChIKeyMWSNXRNGNFTQJQ-UHFFFAOYSA-N
XLogP3.02
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.02
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

N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
CID 102741569
4-bromo-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 47389226
N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
CID 61409955
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]-N,3-dimethylthiophene-2-carboxamide
CID 54984120
N-[(5-bromothiophen-3-yl)methyl]-N-methylfuran-2-carboxamide
CID 61394582
N-[(5-bromothiophen-3-yl)methyl]-N-methylbutanamide
CID 61394592
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]-N,3-dimethylbenzamide
CID 54983720
N-[(5-bromothiophen-3-yl)methyl]-N-methylpyridine-2-carboxamide
CID 54984032

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide (CID 54984126) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide is CN(Cc1csc(Br)c1)C(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is MWSNXRNGNFTQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3S/c1-14(5-7-4-9(12)19-6-7)11(16)8-2-3-10(13-8)15(17)18/h2-4,6,13H,5H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide?
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 344.19 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 54984126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).