(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone

C8H9N3O4 — CID 63105654

IUPAC(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])[nH]1)N1CC(O)C1
InChIInChI=1S/C8H9N3O4/c12-5-3-10(4-5)8(13)6-1-2-7(9-6)11(14)15/h1-2,5,9,12H,3-4H2
InChIKeyIKJPBSNGDLXPAH-UHFFFAOYSA-N
MW211.18 g/mol
LogP-0.26
Rot. Bonds2

About (3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone

(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone (PubChem CID 63105654) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
PubChem CID63105654
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])[nH]1)N1CC(O)C1
InChIInChI=1S/C8H9N3O4/c12-5-3-10(4-5)8(13)6-1-2-7(9-6)11(14)15/h1-2,5,9,12H,3-4H2
InChIKeyIKJPBSNGDLXPAH-UHFFFAOYSA-N
XLogP-0.26
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
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

[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 93084226
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 62348056
[4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 119561108
[3-(bromomethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80666805
5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 130859516
[3-(bromomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80660882
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 55216874
[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119544028
(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259074
3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323647
(3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone
CID 75437389
(2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741339

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone (CID 63105654) is (3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])[nH]1)N1CC(O)C1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone?
The InChIKey is IKJPBSNGDLXPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4/c12-5-3-10(4-5)8(13)6-1-2-7(9-6)11(14)15/h1-2,5,9,12H,3-4H2.
What are the key properties of (3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone?
(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone has a molecular weight of 211.18 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 63105654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).