[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol

C12H15BrN2O3 — CID 102786717

IUPAC[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2Br)C1CO
InChIInChI=1S/C12H15BrN2O3/c1-8-4-5-14(12(8)7-16)11-3-2-9(15(17)18)6-10(11)13/h2-3,6,8,12,16H,4-5,7H2,1H3
InChIKeyMTAXXYYMJLDTSA-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.56
Rot. Bonds3

About [1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol

[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102786717) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is [1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
PubChem CID102786717
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2Br)C1CO
InChIInChI=1S/C12H15BrN2O3/c1-8-4-5-14(12(8)7-16)11-3-2-9(15(17)18)6-10(11)13/h2-3,6,8,12,16H,4-5,7H2,1H3
InChIKeyMTAXXYYMJLDTSA-UHFFFAOYSA-N
XLogP2.56
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.56
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

1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776497
1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
CID 102781698
1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422249
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134
[1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 115963898
1-[1-(2-bromo-4-nitrophenyl)piperidin-2-yl]ethanone
CID 63845348
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 102787201
[1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786974
[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786152
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786144

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol (CID 102786717) is [1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol is CC1CCN(c2ccc([N+](=O)[O-])cc2Br)C1CO.
What is the InChIKey of [1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is MTAXXYYMJLDTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8-4-5-14(12(8)7-16)11-3-2-9(15(17)18)6-10(11)13/h2-3,6,8,12,16H,4-5,7H2,1H3.
What are the key properties of [1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol?
[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 315.17 g/mol, XLogP of 2.56, 3 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)-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102786717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).