(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone

C12H14N2O4 — CID 62918267

IUPAC(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCC(O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-8-10(3-2-4-11(8)14(17)18)12(16)13-6-5-9(15)7-13/h2-4,9,15H,5-7H2,1H3
InChIKeyFTBHOIIJBCJHRD-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.11
Rot. Bonds2

About (3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone

(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone (PubChem CID 62918267) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
PubChem CID62918267
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCC(O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-8-10(3-2-4-11(8)14(17)18)12(16)13-6-5-9(15)7-13/h2-4,9,15H,5-7H2,1H3
InChIKeyFTBHOIIJBCJHRD-UHFFFAOYSA-N
XLogP1.11
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.11
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'}

Analyze (3-hydroxypyrrolidin-1-yl)-(2-methyl-3-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

[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 113367154
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid
CID 75442327
(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 113331861
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
[1-(2-methyl-3-nitrobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490741
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 31058739
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
(2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638679

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of (3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone (CID 62918267) is (3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for (3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CCC(O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of (3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is FTBHOIIJBCJHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8-10(3-2-4-11(8)14(17)18)12(16)13-6-5-9(15)7-13/h2-4,9,15H,5-7H2,1H3.
What are the key properties of (3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone?
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 250.25 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 62918267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).