N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide

C13H13BrN4O3 — CID 102820496

IUPACN-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)Nc1cc(Br)ccn1
InChIInChI=1S/C13H13BrN4O3/c1-2-5-17-8-10(18(20)21)7-11(17)13(19)16-12-6-9(14)3-4-15-12/h3-4,6-8H,2,5H2,1H3,(H,15,16,19)
InChIKeyGMZFALFMCMOTGZ-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.22
Rot. Bonds5

About N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide

N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide (PubChem CID 102820496) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide
PubChem CID102820496
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC NameN-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)Nc1cc(Br)ccn1
InChIInChI=1S/C13H13BrN4O3/c1-2-5-17-8-10(18(20)21)7-11(17)13(19)16-12-6-9(14)3-4-15-12/h3-4,6-8H,2,5H2,1H3,(H,15,16,19)
InChIKeyGMZFALFMCMOTGZ-UHFFFAOYSA-N
XLogP3.22
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.22
H-Bond Donors ≤ 51
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-hydroxyphenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 43639974
N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 61400273
N-(4-bromo-2-pyridinyl)-4-nitrobenzamide
CID 102674414
N-(4-ethyl-1H-pyrazol-5-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 104620293
N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 65112364
N-(4-chloro-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 104820971
N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 63193894
N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 64912418
N-(5-bromo-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 60699295
4-bromo-N-(5-bromo-2-pyridinyl)-1-propylpyrrole-2-carboxamide
CID 43641337
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
4-bromo-N-(5-nitro-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide
CID 60954776

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The IUPAC name of N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide (CID 102820496) is N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide is CCCn1cc([N+](=O)[O-])cc1C(=O)Nc1cc(Br)ccn1.
What is the InChIKey of N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The InChIKey is GMZFALFMCMOTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-2-5-17-8-10(18(20)21)7-11(17)13(19)16-12-6-9(14)3-4-15-12/h3-4,6-8H,2,5H2,1H3,(H,15,16,19).
What are the key properties of N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide?
N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide has a molecular weight of 353.18 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 102820496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).