[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

C13H17N3O3 — CID 115300091

IUPAC[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCNC1CCN(C(=O)c2c(C)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O3/c1-9-4-3-5-11(16(18)19)12(9)13(17)15-7-6-10(8-15)14-2/h3-5,10,14H,6-8H2,1-2H3
InChIKeySMQKOZLZQDDODE-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.34
Rot. Bonds3

About [3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (PubChem CID 115300091) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is [3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
PubChem CID115300091
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCNC1CCN(C(=O)c2c(C)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O3/c1-9-4-3-5-11(16(18)19)12(9)13(17)15-7-6-10(8-15)14-2/h3-5,10,14H,6-8H2,1-2H3
InChIKeySMQKOZLZQDDODE-UHFFFAOYSA-N
XLogP1.34
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.34
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

(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300102
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-nitrophenyl)methanone
CID 115313998
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 103975798
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 114801733
[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 80677628
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851
(2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81469965

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The IUPAC name of [3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (CID 115300091) is [3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.
What is the SMILES notation for [3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The canonical SMILES for [3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone is CNC1CCN(C(=O)c2c(C)cccc2[N+](=O)[O-])C1.
What is the InChIKey of [3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The InChIKey is SMQKOZLZQDDODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-4-3-5-11(16(18)19)12(9)13(17)15-7-6-10(8-15)14-2/h3-5,10,14H,6-8H2,1-2H3.
What are the key properties of [3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone has a molecular weight of 263.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone is sourced from PubChem (CID 115300091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).