N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide

C12H16BrN3O3 — CID 102872949

IUPACN-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N(CCBr)C1CCC1
InChIInChI=1S/C12H16BrN3O3/c1-14-8-10(16(18)19)7-11(14)12(17)15(6-5-13)9-3-2-4-9/h7-9H,2-6H2,1H3
InChIKeyFXHJSPPSQHORPQ-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.32
Rot. Bonds5

About N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide

N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 102872949) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID102872949
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC NameN-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N(CCBr)C1CCC1
InChIInChI=1S/C12H16BrN3O3/c1-14-8-10(16(18)19)7-11(14)12(17)15(6-5-13)9-3-2-4-9/h7-9H,2-6H2,1H3
InChIKeyFXHJSPPSQHORPQ-UHFFFAOYSA-N
XLogP2.32
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-methyl-4-nitro-N-piperidin-4-yl-N-propylpyrrole-2-carboxamide
CID 60805753
N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide
CID 80671171
N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
CID 80656420
N,1-dimethyl-N-[4-(methylamino)cyclohexyl]-4-nitropyrrole-2-carboxamide
CID 79117949
N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide
CID 102873292
N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide
CID 43640511
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide
CID 79382299
4-amino-N-cyclobutyl-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
CID 102858837
N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 103774083
N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 102684366
N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 114307060

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide (CID 102872949) is N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)N(CCBr)C1CCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is FXHJSPPSQHORPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-14-8-10(16(18)19)7-11(14)12(17)15(6-5-13)9-3-2-4-9/h7-9H,2-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide?
N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 330.18 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 102872949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).