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

C13H17N3O3 — CID 81484224

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESCNCC1CCCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-14-9-12-6-3-7-15(12)13(17)10-4-2-5-11(8-10)16(18)19/h2,4-5,8,12,14H,3,6-7,9H2,1H3
InChIKeyYWFUFVYYMMDVEX-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.42
Rot. Bonds4

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

[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 81484224) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID81484224
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESCNCC1CCCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-14-9-12-6-3-7-15(12)13(17)10-4-2-5-11(8-10)16(18)19/h2,4-5,8,12,14H,3,6-7,9H2,1H3
InChIKeyYWFUFVYYMMDVEX-UHFFFAOYSA-N
XLogP1.42
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.42
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-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
(3-hydroxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113285249
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 119649039
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119651220
(3-hydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250409
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115316370
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 96517884
(3-methoxy-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115737634
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 90585607
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 81484757
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone (CID 81484224) is [2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone is CNCC1CCCN1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is YWFUFVYYMMDVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-14-9-12-6-3-7-15(12)13(17)10-4-2-5-11(8-10)16(18)19/h2,4-5,8,12,14H,3,6-7,9H2,1H3.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 263.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 81484224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).