2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide

C13H12BrN3O3 — CID 106547494

IUPAC2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide
SMILESCn1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2Br)c1
InChIInChI=1S/C13H12BrN3O3/c1-16-6-5-9(8-16)7-15-13(18)10-3-2-4-11(12(10)14)17(19)20/h2-6,8H,7H2,1H3,(H,15,18)
InChIKeyVXCYYUFCBCETPL-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.63
Rot. Bonds4

About 2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide

2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 106547494) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide
PubChem CID106547494
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide
SMILESCn1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2Br)c1
InChIInChI=1S/C13H12BrN3O3/c1-16-6-5-9(8-16)7-15-13(18)10-3-2-4-11(12(10)14)17(19)20/h2-6,8H,7H2,1H3,(H,15,18)
InChIKeyVXCYYUFCBCETPL-UHFFFAOYSA-N
XLogP2.63
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide
CID 103722417
2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 113367081
2-hydroxy-3-methoxy-N-[(1-methylpyrrol-3-yl)methyl]benzamide
CID 103721972
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
5-bromo-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzamide
CID 103722044
5-bromo-2-chloro-N-[(1-methylpyrrol-3-yl)methyl]benzamide
CID 103721969
N-[(1-methylpyrrol-3-yl)methyl]-1H-indole-7-carboxamide
CID 103722337
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 106547537
N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide
CID 69058832
2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
CID 103110629
5-bromo-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide
CID 103722013

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide (CID 106547494) is 2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide is Cn1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2Br)c1.
What is the InChIKey of 2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is VXCYYUFCBCETPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-16-6-5-9(8-16)7-15-13(18)10-3-2-4-11(12(10)14)17(19)20/h2-6,8H,7H2,1H3,(H,15,18).
What are the key properties of 2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide?
2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 338.16 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 106547494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).