1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid

C12H9BrN2O4 — CID 79114040

IUPAC1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H9BrN2O4/c13-10-6-9(15(18)19)4-3-8(10)7-14-5-1-2-11(14)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeySNEWRLVXLCIXDO-UHFFFAOYSA-N
MW325.12 g/mol
LogP2.91
Rot. Bonds4

About 1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid

1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 79114040) has the molecular formula C12H9BrN2O4 and a molecular weight of 325.12 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID79114040
Molecular FormulaC12H9BrN2O4
Molecular Weight325.12 g/mol
Exact Mass323.97
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H9BrN2O4/c13-10-6-9(15(18)19)4-3-8(10)7-14-5-1-2-11(14)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeySNEWRLVXLCIXDO-UHFFFAOYSA-N
XLogP2.91
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 52.91
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

2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406053
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 79108509
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444
1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 60792491
1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione
CID 66425169
1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole
CID 116620686
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole
CID 116621533
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994
2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435837

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid (CID 79114040) is 1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is SNEWRLVXLCIXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4/c13-10-6-9(15(18)19)4-3-8(10)7-14-5-1-2-11(14)12(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 325.12 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79114040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).