[5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol

C10H12BrN3O3 — CID 118393140

IUPAC[5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1cccnc1N1C(Br)CCC1CO
InChIInChI=1S/C10H12BrN3O3/c11-9-4-3-7(6-15)13(9)10-8(14(16)17)2-1-5-12-10/h1-2,5,7,9,15H,3-4,6H2
InChIKeyBPTUTHRBUQRGFP-UHFFFAOYSA-N
MW302.13 g/mol
LogP1.67
Rot. Bonds3

About [5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol

[5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol (PubChem CID 118393140) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is [5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol
PubChem CID118393140
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name[5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1cccnc1N1C(Br)CCC1CO
InChIInChI=1S/C10H12BrN3O3/c11-9-4-3-7(6-15)13(9)10-8(14(16)17)2-1-5-12-10/h1-2,5,7,9,15H,3-4,6H2
InChIKeyBPTUTHRBUQRGFP-UHFFFAOYSA-N
XLogP1.67
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 83084840
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100
3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane
CID 126835719
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
2-[1-(3-nitro-2-pyridinyl)piperidin-3-yl]ethanol
CID 55064569
1-(3-nitro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16793756
(1R)-3-methyl-9-(3-nitro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 126823562
1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 63664883
1-(3-nitro-2-pyridinyl)piperidine-4-carbonitrile
CID 2806149
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
2-cyclopropylsulfonyl-3-nitropyridine
CID 153380489
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968

Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol (CID 118393140) is [5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol is O=[N+]([O-])c1cccnc1N1C(Br)CCC1CO.
What is the InChIKey of [5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol?
The InChIKey is BPTUTHRBUQRGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c11-9-4-3-7(6-15)13(9)10-8(14(16)17)2-1-5-12-10/h1-2,5,7,9,15H,3-4,6H2.
What are the key properties of [5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol?
[5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol has a molecular weight of 302.13 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 118393140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).