5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile

C14H19N3O2 — CID 115500761

IUPAC5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile
SMILESCNC(Cc1ccc([N+](=O)[O-])c(C#N)c1)CC(C)C
InChIInChI=1S/C14H19N3O2/c1-10(2)6-13(16-3)8-11-4-5-14(17(18)19)12(7-11)9-15/h4-5,7,10,13,16H,6,8H2,1-3H3
InChIKeyJFLKJDVCZFPDPD-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.64
Rot. Bonds6

About 5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile

5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile (PubChem CID 115500761) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile
PubChem CID115500761
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile
SMILESCNC(Cc1ccc([N+](=O)[O-])c(C#N)c1)CC(C)C
InChIInChI=1S/C14H19N3O2/c1-10(2)6-13(16-3)8-11-4-5-14(17(18)19)12(7-11)9-15/h4-5,7,10,13,16H,6,8H2,1-3H3
InChIKeyJFLKJDVCZFPDPD-UHFFFAOYSA-N
XLogP2.64
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile?
The IUPAC name of 5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile (CID 115500761) is 5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile is CNC(Cc1ccc([N+](=O)[O-])c(C#N)c1)CC(C)C.
What is the InChIKey of 5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile?
The InChIKey is JFLKJDVCZFPDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10(2)6-13(16-3)8-11-4-5-14(17(18)19)12(7-11)9-15/h4-5,7,10,13,16H,6,8H2,1-3H3.
What are the key properties of 5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile?
5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile has a molecular weight of 261.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile is sourced from PubChem (CID 115500761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).