4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile

C12H14N4O2 — CID 55030903

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCC(CN)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c13-6-9-1-2-11(12(5-9)16(17)18)15-4-3-10(7-14)8-15/h1-2,5,10H,3-4,7-8,14H2
InChIKeyDYQMYQYFXCNZJF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.25
Rot. Bonds3

About 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile

4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile (PubChem CID 55030903) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
PubChem CID55030903
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCC(CN)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c13-6-9-1-2-11(12(5-9)16(17)18)15-4-3-10(7-14)8-15/h1-2,5,10H,3-4,7-8,14H2
InChIKeyDYQMYQYFXCNZJF-UHFFFAOYSA-N
XLogP1.25
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.25
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

1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
CID 168660799
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 66667300
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile (CID 55030903) is 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile is N#Cc1ccc(N2CCC(CN)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile?
The InChIKey is DYQMYQYFXCNZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-6-9-1-2-11(12(5-9)16(17)18)15-4-3-10(7-14)8-15/h1-2,5,10H,3-4,7-8,14H2.
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile?
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 55030903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).