(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone

C12H14N2O4 — CID 113396275

IUPAC(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCC(O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-8-4-9(6-10(5-8)14(17)18)12(16)13-3-2-11(15)7-13/h4-6,11,15H,2-3,7H2,1H3
InChIKeyPTCWAJVWOXWCNE-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.11
Rot. Bonds2

About (3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone

(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone (PubChem CID 113396275) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
PubChem CID113396275
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCC(O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-8-4-9(6-10(5-8)14(17)18)12(16)13-3-2-11(15)7-13/h4-6,11,15H,2-3,7H2,1H3
InChIKeyPTCWAJVWOXWCNE-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'}

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Related Compounds

(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79421767
(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997266
4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 120687960
[2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
CID 114398165
[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate
CID 76732378
[(3S)-1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate;sulfane
CID 158143315
(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679873
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone
CID 75437389
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone
CID 130949994
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647
[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride
CID 119409615

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone?
The IUPAC name of (3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone (CID 113396275) is (3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for (3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone?
The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone is Cc1cc(C(=O)N2CCC(O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone?
The InChIKey is PTCWAJVWOXWCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8-4-9(6-10(5-8)14(17)18)12(16)13-3-2-11(15)7-13/h4-6,11,15H,2-3,7H2,1H3.
What are the key properties of (3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone?
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-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)-(3-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 113396275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).