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

C12H16N4O3 — CID 119484634

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
SMILESNCC1CCN(C(=O)c2cccc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C12H16N4O3/c13-6-8-4-5-15(7-8)12(17)9-2-1-3-10(11(9)14)16(18)19/h1-3,8H,4-7,13-14H2
InChIKeyFMJVWKGZBGESEH-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.60
Rot. Bonds3

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

[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone (PubChem CID 119484634) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
PubChem CID119484634
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
SMILESNCC1CCN(C(=O)c2cccc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C12H16N4O3/c13-6-8-4-5-15(7-8)12(17)9-2-1-3-10(11(9)14)16(18)19/h1-3,8H,4-7,13-14H2
InChIKeyFMJVWKGZBGESEH-UHFFFAOYSA-N
XLogP0.60
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-nitrophenyl)methanone
CID 55030749
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
CID 115679111
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 103874601
N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480361
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(2-amino-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 119577850
(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 115678605
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394
[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119483832

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone (CID 119484634) is [3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone is NCC1CCN(C(=O)c2cccc([N+](=O)[O-])c2N)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone?
The InChIKey is FMJVWKGZBGESEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c13-6-8-4-5-15(7-8)12(17)9-2-1-3-10(11(9)14)16(18)19/h1-3,8H,4-7,13-14H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone is sourced from PubChem (CID 119484634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).