(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone

C13H16N2O4 — CID 103726828

IUPAC(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C)(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9-3-4-10(7-11(9)15(18)19)12(16)14-6-5-13(2,17)8-14/h3-4,7,17H,5-6,8H2,1-2H3
InChIKeyBLQQZDQSCFAEQO-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds2

About (3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone

(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone (PubChem CID 103726828) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
PubChem CID103726828
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C)(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9-3-4-10(7-11(9)15(18)19)12(16)14-6-5-13(2,17)8-14/h3-4,7,17H,5-6,8H2,1-2H3
InChIKeyBLQQZDQSCFAEQO-UHFFFAOYSA-N
XLogP1.50
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.50
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-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358237
[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358178
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358168
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
CID 115874362
(4-bromo-3-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103855287
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745577
[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 32528473
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3672231
(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of (3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone (CID 103726828) is (3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for (3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for (3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCC(C)(O)C2)cc1[N+](=O)[O-].
What is the InChIKey of (3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is BLQQZDQSCFAEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-3-4-10(7-11(9)15(18)19)12(16)14-6-5-13(2,17)8-14/h3-4,7,17H,5-6,8H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone?
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 103726828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).