[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone

C12H14BrN3O3 — CID 115312066

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
SMILESNCC1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H14BrN3O3/c13-11-4-3-8(16(18)19)6-10(11)12(17)15-5-1-2-9(15)7-14/h3-4,6,9H,1-2,5,7,14H2
InChIKeyMABYWXQGEKWURD-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.92
Rot. Bonds3

About [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone

[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone (PubChem CID 115312066) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
PubChem CID115312066
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
SMILESNCC1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H14BrN3O3/c13-11-4-3-8(16(18)19)6-10(11)12(17)15-5-1-2-9(15)7-14/h3-4,6,9H,1-2,5,7,14H2
InChIKeyMABYWXQGEKWURD-UHFFFAOYSA-N
XLogP1.92
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.92
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-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
CID 119632797
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 103440998
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 80503915
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 99790609
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119469020
1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775325
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 114960224
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 124591735
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone (CID 115312066) is [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone is NCC1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The InChIKey is MABYWXQGEKWURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c13-11-4-3-8(16(18)19)6-10(11)12(17)15-5-1-2-9(15)7-14/h3-4,6,9H,1-2,5,7,14H2.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone has a molecular weight of 328.17 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone is sourced from PubChem (CID 115312066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).