N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide

C12H10BrN3O3 — CID 43246936

IUPACN-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])[nH]2)c(Br)c1
InChIInChI=1S/C12H10BrN3O3/c1-7-2-3-9(8(13)6-7)15-12(17)10-4-5-11(14-10)16(18)19/h2-6,14H,1H3,(H,15,17)
InChIKeyKBCMNEPJSYQJMB-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.25
Rot. Bonds3

About N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide

N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 43246936) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID43246936
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC NameN-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])[nH]2)c(Br)c1
InChIInChI=1S/C12H10BrN3O3/c1-7-2-3-9(8(13)6-7)15-12(17)10-4-5-11(14-10)16(18)19/h2-6,14H,1H3,(H,15,17)
InChIKeyKBCMNEPJSYQJMB-UHFFFAOYSA-N
XLogP3.25
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-hydroxy-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 61269945
3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741848
N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide
CID 7929827
N-(2-bromo-4-methylphenyl)-3-hydroxy-4-nitrobenzamide
CID 102740461
N-(2-aminophenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43600066
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764
N-(2-bromo-4-methylphenyl)-4-ethylbenzamide
CID 2547142
4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 114915001
4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741924
N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030513
N-(2-bromo-4-methylphenyl)-5-fluoro-1H-indole-2-carboxamide
CID 113207178
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide (CID 43246936) is N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide is Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])[nH]2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is KBCMNEPJSYQJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-7-2-3-9(8(13)6-7)15-12(17)10-4-5-11(14-10)16(18)19/h2-6,14H,1H3,(H,15,17).
What are the key properties of N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 324.13 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 43246936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).