2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile

C11H12N4O2 — CID 67060532

IUPAC2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CC[C@H](N)C1
InChIInChI=1S/C11H12N4O2/c12-6-8-5-10(15(16)17)1-2-11(8)14-4-3-9(13)7-14/h1-2,5,9H,3-4,7,13H2/t9-/m0/s1
InChIKeyYRLJLTNENZONDS-VIFPVBQESA-N
MW232.24 g/mol
LogP1.00
Rot. Bonds2

About 2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile

2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile (PubChem CID 67060532) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
PubChem CID67060532
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CC[C@H](N)C1
InChIInChI=1S/C11H12N4O2/c12-6-8-5-10(15(16)17)1-2-11(8)14-4-3-9(13)7-14/h1-2,5,9H,3-4,7,13H2/t9-/m0/s1
InChIKeyYRLJLTNENZONDS-VIFPVBQESA-N
XLogP1.00
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
2-(3-aminopyrrolidin-1-yl)-5-phenylbenzonitrile
CID 67060455
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile
CID 67060424
2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride
CID 67060466
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide
CID 50997704
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 60915733
4-(3-aminopyrrolidin-1-yl)naphthalene-1-carbonitrile
CID 23079907
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile (CID 67060532) is 2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CC[C@H](N)C1.
What is the InChIKey of 2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile?
The InChIKey is YRLJLTNENZONDS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N4O2/c12-6-8-5-10(15(16)17)1-2-11(8)14-4-3-9(13)7-14/h1-2,5,9H,3-4,7,13H2/t9-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile?
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile has a molecular weight of 232.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 67060532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).