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

C13H18ClN3O3 — CID 119413694

IUPAC[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-9-4-3-5-11(12(9)16(18)19)13(17)15-7-6-10(8-15)14-2;/h3-5,10,14H,6-8H2,1-2H3;1H
InChIKeyFJCBRJXOIVZFKW-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.76
Rot. Bonds3

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

[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride (PubChem CID 119413694) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is [3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
PubChem CID119413694
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-9-4-3-5-11(12(9)16(18)19)13(17)15-7-6-10(8-15)14-2;/h3-5,10,14H,6-8H2,1-2H3;1H
InChIKeyFJCBRJXOIVZFKW-UHFFFAOYSA-N
XLogP1.76
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.76
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'}

Analyze [3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
(2-hydroxy-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 113281924
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 81450867
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475
methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 95158874
(2,3-dimethylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119560822
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride (CID 119413694) is [3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride is CNC1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])C1.Cl.
What is the InChIKey of [3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride?
The InChIKey is FJCBRJXOIVZFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.ClH/c1-9-4-3-5-11(12(9)16(18)19)13(17)15-7-6-10(8-15)14-2;/h3-5,10,14H,6-8H2,1-2H3;1H.
What are the key properties of [3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride?
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride has a molecular weight of 299.76 g/mol, XLogP of 1.76, 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]-(3-methyl-2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119413694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).