N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide

C9H12BrN3O2 — CID 47191038

IUPACN-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
SMILESNC(=O)CCCNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C9H12BrN3O2/c10-6-4-7(13-5-6)9(15)12-3-1-2-8(11)14/h4-5,13H,1-3H2,(H2,11,14)(H,12,15)
InChIKeyWJJGJHBDOYNVLW-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.77
Rot. Bonds5

About N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide

N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 47191038) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID47191038
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC NameN-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
SMILESNC(=O)CCCNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C9H12BrN3O2/c10-6-4-7(13-5-6)9(15)12-3-1-2-8(11)14/h4-5,13H,1-3H2,(H2,11,14)(H,12,15)
InChIKeyWJJGJHBDOYNVLW-UHFFFAOYSA-N
XLogP0.77
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 61249115
4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43596530
4-bromo-N-[3-(ethylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43601766
4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide
CID 55139504
4-bromo-N-(3-cyclopropylpropyl)-1H-pyrrole-2-carboxamide
CID 115637079
4-bromo-N-[3-(methylamino)-3-oxopropyl]-1H-pyrrole-2-carboxamide
CID 47356127
4-bromo-N-(3-ethoxypropyl)-1H-pyrrole-2-carboxamide
CID 18108948
4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 32979369
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 59766106
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 83120766
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935
tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate
CID 9256746

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide (CID 47191038) is N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide is NC(=O)CCCNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is WJJGJHBDOYNVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c10-6-4-7(13-5-6)9(15)12-3-1-2-8(11)14/h4-5,13H,1-3H2,(H2,11,14)(H,12,15).
What are the key properties of N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide?
N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 274.12 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 47191038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).