(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone

C13H16N2O4 — CID 103713639

IUPAC(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1C
InChIInChI=1S/C13H16N2O4/c1-8-6-14(7-9(8)2)13(17)10-3-4-11(15(18)19)12(16)5-10/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyYRRGJPSTTUSULL-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.03
Rot. Bonds2

About (3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone

(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone (PubChem CID 103713639) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
PubChem CID103713639
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1C
InChIInChI=1S/C13H16N2O4/c1-8-6-14(7-9(8)2)13(17)10-3-4-11(15(18)19)12(16)5-10/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyYRRGJPSTTUSULL-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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

(3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
CID 79187045
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
(3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 103280777
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 103747814
(3-hydroxy-4-nitrophenyl)-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)methanone
CID 102553076
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 107076788
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(3-hydroxy-4-nitrophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852419
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone?
The IUPAC name of (3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone (CID 103713639) is (3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone.
What is the SMILES notation for (3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone?
The canonical SMILES for (3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone is CC1CN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1C.
What is the InChIKey of (3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone?
The InChIKey is YRRGJPSTTUSULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-6-14(7-9(8)2)13(17)10-3-4-11(15(18)19)12(16)5-10/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of (3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone?
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone is sourced from PubChem (CID 103713639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).