3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile

C14H17N3O3 — CID 116636869

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCCCCC2CO)c1
InChIInChI=1S/C14H17N3O3/c15-9-11-5-6-13(17(19)20)14(8-11)16-7-3-1-2-4-12(16)10-18/h5-6,8,12,18H,1-4,7,10H2
InChIKeyVDFCCLUCXDYWLS-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.21
Rot. Bonds3

About 3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile

3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile (PubChem CID 116636869) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
PubChem CID116636869
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCCCCC2CO)c1
InChIInChI=1S/C14H17N3O3/c15-9-11-5-6-13(17(19)20)14(8-11)16-7-3-1-2-4-12(16)10-18/h5-6,8,12,18H,1-4,7,10H2
InChIKeyVDFCCLUCXDYWLS-UHFFFAOYSA-N
XLogP2.21
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.21
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-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile (CID 116636869) is 3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCCCCC2CO)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile?
The InChIKey is VDFCCLUCXDYWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-9-11-5-6-13(17(19)20)14(8-11)16-7-3-1-2-4-12(16)10-18/h5-6,8,12,18H,1-4,7,10H2.
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile?
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile is sourced from PubChem (CID 116636869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).