[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone

C12H15N3O3 — CID 55030749

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
SMILESNCC1CCN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N3O3/c13-7-9-5-6-14(8-9)12(16)10-3-1-2-4-11(10)15(17)18/h1-4,9H,5-8,13H2
InChIKeyWBHIKRCIJMNJAE-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.02
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 55030749) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
PubChem CID55030749
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
SMILESNCC1CCN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N3O3/c13-7-9-5-6-14(8-9)12(16)10-3-1-2-4-11(10)15(17)18/h1-4,9H,5-8,13H2
InChIKeyWBHIKRCIJMNJAE-UHFFFAOYSA-N
XLogP1.02
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.02
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-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119483832
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 103874601
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
[3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride
CID 119484241

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone (CID 55030749) is [3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone is NCC1CCN(C(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is WBHIKRCIJMNJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-7-9-5-6-14(8-9)12(16)10-3-1-2-4-11(10)15(17)18/h1-4,9H,5-8,13H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 249.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 55030749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).