N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide

C13H12BrN3O3 — CID 114310158

IUPACN-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(CCBr)cc1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H12BrN3O3/c14-6-5-9-1-3-10(4-2-9)16-13(18)12-7-11(8-15-12)17(19)20/h1-4,7-8,15H,5-6H2,(H,16,18)
InChIKeyKRZUAKCQDMMWCO-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.11
Rot. Bonds5

About N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide

N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 114310158) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID114310158
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC NameN-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(CCBr)cc1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H12BrN3O3/c14-6-5-9-1-3-10(4-2-9)16-13(18)12-7-11(8-15-12)17(19)20/h1-4,7-8,15H,5-6H2,(H,16,18)
InChIKeyKRZUAKCQDMMWCO-UHFFFAOYSA-N
XLogP3.11
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(2-chloroethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114299117
4-nitro-N-(4-sulfamoylphenyl)-1H-pyrrole-2-carboxamide
CID 60674861
N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide
CID 114310201
N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 9403278
4-nitro-N-(3-sulfamoylphenyl)-1H-pyrrole-2-carboxamide
CID 60692132
N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81004332
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 60803922
N-(2-fluoro-4-hydroxyphenyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 64786494
N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 113274645
4-nitro-N-(5-propyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 115621174
N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide
CID 114345303
2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid
CID 28741876

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide (CID 114310158) is N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide is O=C(Nc1ccc(CCBr)cc1)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is KRZUAKCQDMMWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-6-5-9-1-3-10(4-2-9)16-13(18)12-7-11(8-15-12)17(19)20/h1-4,7-8,15H,5-6H2,(H,16,18).
What are the key properties of N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 338.16 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 114310158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).