3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile

C13H17N3O3 — CID 107203501

IUPAC3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile
SMILESCN(CCCCCO)c1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-15(7-3-2-4-8-17)13-9-11(10-14)5-6-12(13)16(18)19/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyWYJLWIPAWJLWGN-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.07
Rot. Bonds7

About 3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile

3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile (PubChem CID 107203501) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile
PubChem CID107203501
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile
SMILESCN(CCCCCO)c1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-15(7-3-2-4-8-17)13-9-11(10-14)5-6-12(13)16(18)19/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyWYJLWIPAWJLWGN-UHFFFAOYSA-N
XLogP2.07
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile?
The IUPAC name of 3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile (CID 107203501) is 3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile is CN(CCCCCO)c1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile?
The InChIKey is WYJLWIPAWJLWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-15(7-3-2-4-8-17)13-9-11(10-14)5-6-12(13)16(18)19/h5-6,9,17H,2-4,7-8H2,1H3.
What are the key properties of 3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile?
3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile is sourced from PubChem (CID 107203501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).