N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide

C13H12BrN3O3 — CID 60674521

IUPACN-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H12BrN3O3/c1-16(8-9-2-4-10(14)5-3-9)13(18)12-6-11(7-15-12)17(19)20/h2-7,15H,8H2,1H3
InChIKeyLGLYWGHJOZQITB-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.96
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide

N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 60674521) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID60674521
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H12BrN3O3/c1-16(8-9-2-4-10(14)5-3-9)13(18)12-6-11(7-15-12)17(19)20/h2-7,15H,8H2,1H3
InChIKeyLGLYWGHJOZQITB-UHFFFAOYSA-N
XLogP2.96
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 64510114
N-benzyl-N-methyl-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 25474038
methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 54943132
N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
CID 28741041
N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 79716251
4-bromo-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 60728988
ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 121003673
N-[(4-bromophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 30381222
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81004332
2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 103802930
4-bromo-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 47389226

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide (CID 60674521) is N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide is CN(Cc1ccc(Br)cc1)C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is LGLYWGHJOZQITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-16(8-9-2-4-10(14)5-3-9)13(18)12-6-11(7-15-12)17(19)20/h2-7,15H,8H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide?
N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 338.16 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60674521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).