(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone

C12H14N2O5 — CID 106671007

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H14N2O5/c1-7-3-2-4-8(14(18)19)11(7)12(17)13-5-9(15)10(16)6-13/h2-4,9-10,15-16H,5-6H2,1H3
InChIKeyZKRAMMQLIWBXFC-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.08
Rot. Bonds2

About (3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone

(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone (PubChem CID 106671007) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
PubChem CID106671007
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H14N2O5/c1-7-3-2-4-8(14(18)19)11(7)12(17)13-5-9(15)10(16)6-13/h2-4,9-10,15-16H,5-6H2,1H3
InChIKeyZKRAMMQLIWBXFC-UHFFFAOYSA-N
XLogP0.08
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-nitrophenyl)methanone
CID 115313998
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 80677628
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 103975798
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 114801733
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666922
[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone
CID 124627712

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone (CID 106671007) is (3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone is Cc1cccc([N+](=O)[O-])c1C(=O)N1CC(O)C(O)C1.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone?
The InChIKey is ZKRAMMQLIWBXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7-3-2-4-8(14(18)19)11(7)12(17)13-5-9(15)10(16)6-13/h2-4,9-10,15-16H,5-6H2,1H3.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone?
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone has a molecular weight of 266.25 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone is sourced from PubChem (CID 106671007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).