(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride

C12H16ClN3O4 — CID 119482996

IUPAC(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCC(N)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H15N3O4.ClH/c1-19-11-3-2-8(6-10(11)15(17)18)12(16)14-5-4-9(13)7-14;/h2-3,6,9H,4-5,7,13H2,1H3;1H
InChIKeyXCKPQDWSORBGPP-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.20
Rot. Bonds3

About (3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride

(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride (PubChem CID 119482996) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
PubChem CID119482996
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Name(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCC(N)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H15N3O4.ClH/c1-19-11-3-2-8(6-10(11)15(17)18)12(16)14-5-4-9(13)7-14;/h2-3,6,9H,4-5,7,13H2,1H3;1H
InChIKeyXCKPQDWSORBGPP-UHFFFAOYSA-N
XLogP1.20
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
[3-(2-bromoethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 114801411
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
[(3R)-3-aminopyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 129462233
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427141
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride (CID 119482996) is (3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride is COc1ccc(C(=O)N2CCC(N)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride?
The InChIKey is XCKPQDWSORBGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4.ClH/c1-19-11-3-2-8(6-10(11)15(17)18)12(16)14-5-4-9(13)7-14;/h2-3,6,9H,4-5,7,13H2,1H3;1H.
What are the key properties of (3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride?
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride has a molecular weight of 301.73 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119482996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).