(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone

C12H15N3O3 — CID 62067347

IUPAC(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(N)C1
InChIInChI=1S/C12H15N3O3/c1-8-6-10(15(17)18)2-3-11(8)12(16)14-5-4-9(13)7-14/h2-3,6,9H,4-5,7,13H2,1H3
InChIKeyLPTQWMAIYCMORL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.08
Rot. Bonds2

About (3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone

(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone (PubChem CID 62067347) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
PubChem CID62067347
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(N)C1
InChIInChI=1S/C12H15N3O3/c1-8-6-10(15(17)18)2-3-11(8)12(16)14-5-4-9(13)7-14/h2-3,6,9H,4-5,7,13H2,1H3
InChIKeyLPTQWMAIYCMORL-UHFFFAOYSA-N
XLogP1.08
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.08
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-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 80667020
[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 96517727
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 103575990
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 79992614
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120748943
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone (CID 62067347) is (3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone is Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(N)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone?
The InChIKey is LPTQWMAIYCMORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8-6-10(15(17)18)2-3-11(8)12(16)14-5-4-9(13)7-14/h2-3,6,9H,4-5,7,13H2,1H3.
What are the key properties of (3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone?
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone has a molecular weight of 249.27 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 62067347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).