3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile

C13H16N4O2 — CID 104719954

IUPAC3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cccc(N2CCC(CN)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c14-8-10-4-6-16(7-5-10)12-3-1-2-11(9-15)13(12)17(18)19/h1-3,10H,4-8,14H2
InChIKeyHEHXAUDXCQEKQI-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.64
Rot. Bonds3

About 3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile

3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile (PubChem CID 104719954) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
PubChem CID104719954
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cccc(N2CCC(CN)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c14-8-10-4-6-16(7-5-10)12-3-1-2-11(9-15)13(12)17(18)19/h1-3,10H,4-8,14H2
InChIKeyHEHXAUDXCQEKQI-UHFFFAOYSA-N
XLogP1.64
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile (CID 104719954) is 3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile is N#Cc1cccc(N2CCC(CN)CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is HEHXAUDXCQEKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-8-10-4-6-16(7-5-10)12-3-1-2-11(9-15)13(12)17(18)19/h1-3,10H,4-8,14H2.
What are the key properties of 3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile?
3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 260.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 104719954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).