5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile

C14H17N3O3 — CID 115349384

IUPAC5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESCOCC1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C14H17N3O3/c1-20-10-11-4-6-16(7-5-11)13-2-3-14(17(18)19)12(8-13)9-15/h2-3,8,11H,4-7,10H2,1H3
InChIKeySAFMXEZQTYVQCK-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.33
Rot. Bonds4

About 5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile

5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile (PubChem CID 115349384) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
PubChem CID115349384
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESCOCC1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C14H17N3O3/c1-20-10-11-4-6-16(7-5-11)13-2-3-14(17(18)19)12(8-13)9-15/h2-3,8,11H,4-7,10H2,1H3
InChIKeySAFMXEZQTYVQCK-UHFFFAOYSA-N
XLogP2.33
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
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

5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbenzonitrile
CID 81282003
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115501168
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524

Frequently Asked Questions

What is the IUPAC name of 5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile (CID 115349384) is 5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile is COCC1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1.
What is the InChIKey of 5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is SAFMXEZQTYVQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-20-10-11-4-6-16(7-5-11)13-2-3-14(17(18)19)12(8-13)9-15/h2-3,8,11H,4-7,10H2,1H3.
What are the key properties of 5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile?
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 115349384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).