N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

C13H13BrN4O3 — CID 43640235

IUPACN-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C13H13BrN4O3/c1-8(2)17-7-9(18(20)21)6-10(17)13(19)16-12-5-3-4-11(14)15-12/h3-8H,1-2H3,(H,15,16,19)
InChIKeyGPJMRWMXONQUIP-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.39
Rot. Bonds4

About N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 43640235) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID43640235
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC NameN-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C13H13BrN4O3/c1-8(2)17-7-9(18(20)21)6-10(17)13(19)16-12-5-3-4-11(14)15-12/h3-8H,1-2H3,(H,15,16,19)
InChIKeyGPJMRWMXONQUIP-UHFFFAOYSA-N
XLogP3.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 104820971
N-(6-bromo-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 47363958
N-(6-chloro-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115683304
N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 114419022
1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea
CID 43520597
4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223247
N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107318729
ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
CID 60816768
1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449377
1-cyclopropyl-N-(6-fluoro-2-pyridinyl)-4-nitropyrrole-2-carboxamide
CID 104820938
N-(6-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide
CID 115602234
N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 106305714

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (CID 43640235) is N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc([N+](=O)[O-])cc1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is GPJMRWMXONQUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-8(2)17-7-9(18(20)21)6-10(17)13(19)16-12-5-3-4-11(14)15-12/h3-8H,1-2H3,(H,15,16,19).
What are the key properties of N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 353.18 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 43640235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).