[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone

C16H22N2O4 — CID 110026542

IUPAC[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C16H22N2O4/c1-9-7-10(2)15(18(21)22)11(3)14(9)16(20)17-6-5-13(8-17)12(4)19/h7,12-13,19H,5-6,8H2,1-4H3
InChIKeyAAPGEGHBSABGRU-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.36
Rot. Bonds3

About [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone

[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone (PubChem CID 110026542) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone
PubChem CID110026542
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C16H22N2O4/c1-9-7-10(2)15(18(21)22)11(3)14(9)16(20)17-6-5-13(8-17)12(4)19/h7,12-13,19H,5-6,8H2,1-4H3
InChIKeyAAPGEGHBSABGRU-UHFFFAOYSA-N
XLogP2.36
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.36
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-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 112627391
1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 120512295
2-[1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 120515462
(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115965153
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 115966039
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 112627290
(3-amino-4-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967044
(1-cyclopropyl-4-nitropyrrol-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115966105
(2,4-dichloro-6-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023032
5-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136968770
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 103975798

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone?
The IUPAC name of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone (CID 110026542) is [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone.
What is the SMILES notation for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone?
The canonical SMILES for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone is Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N1CCC(C(C)O)C1.
What is the InChIKey of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone?
The InChIKey is AAPGEGHBSABGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-9-7-10(2)15(18(21)22)11(3)14(9)16(20)17-6-5-13(8-17)12(4)19/h7,12-13,19H,5-6,8H2,1-4H3.
What are the key properties of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone?
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone has a molecular weight of 306.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone is sourced from PubChem (CID 110026542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).