N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide

C13H20BrN3O3 — CID 80671171

IUPACN-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide
SMILESCCC(CC)N(CCBr)C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C13H20BrN3O3/c1-4-10(5-2)16(7-6-14)13(18)12-8-11(17(19)20)9-15(12)3/h8-10H,4-7H2,1-3H3
InChIKeyJWDKHJUDZQORJO-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.96
Rot. Bonds7

About N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide

N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide (PubChem CID 80671171) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide
PubChem CID80671171
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC NameN-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide
SMILESCCC(CC)N(CCBr)C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C13H20BrN3O3/c1-4-10(5-2)16(7-6-14)13(18)12-8-11(17(19)20)9-15(12)3/h8-10H,4-7H2,1-3H3
InChIKeyJWDKHJUDZQORJO-UHFFFAOYSA-N
XLogP2.96
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.96
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

N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide
CID 102872949
N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide
CID 80670629
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
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
1-methyl-4-nitro-N-piperidin-4-yl-N-propylpyrrole-2-carboxamide
CID 60805753
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide
CID 79667578
N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
CID 80671421
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
N,1-dimethyl-N-[4-(methylamino)cyclohexyl]-4-nitropyrrole-2-carboxamide
CID 79117949
N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106184509
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide (CID 80671171) is N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide is CCC(CC)N(CCBr)C(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide?
The InChIKey is JWDKHJUDZQORJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-4-10(5-2)16(7-6-14)13(18)12-8-11(17(19)20)9-15(12)3/h8-10H,4-7H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide?
N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide has a molecular weight of 346.23 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide is sourced from PubChem (CID 80671171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).