[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone

C13H16ClN3O3 — CID 115491876

IUPAC[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone
SMILESCC1CC(CN)CN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-8-4-9(6-15)7-16(8)13(18)11-5-10(14)2-3-12(11)17(19)20/h2-3,5,8-9H,4,6-7,15H2,1H3
InChIKeyFVRPRZPEEIYAIG-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.06
Rot. Bonds3

About [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone

[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone (PubChem CID 115491876) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone
PubChem CID115491876
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone
SMILESCC1CC(CN)CN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-8-4-9(6-15)7-16(8)13(18)11-5-10(14)2-3-12(11)17(19)20/h2-3,5,8-9H,4,6-7,15H2,1H3
InChIKeyFVRPRZPEEIYAIG-UHFFFAOYSA-N
XLogP2.06
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.06
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 [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone 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-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103840455
[5-(aminomethyl)-2-methylpiperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65462246
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone
CID 81213687
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 113322421
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 115491945
(5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026023
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one
CID 63101456
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
The IUPAC name of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone (CID 115491876) is [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
The canonical SMILES for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone is CC1CC(CN)CN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
The InChIKey is FVRPRZPEEIYAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-8-4-9(6-15)7-16(8)13(18)11-5-10(14)2-3-12(11)17(19)20/h2-3,5,8-9H,4,6-7,15H2,1H3.
What are the key properties of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone has a molecular weight of 297.74 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 115491876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).