2-(1,4-diazepan-1-yl)-6-nitroquinoline

C14H16N4O2 — CID 10445930

IUPAC2-(1,4-diazepan-1-yl)-6-nitroquinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CCCNCC3)ccc2c1
InChIInChI=1S/C14H16N4O2/c19-18(20)12-3-4-13-11(10-12)2-5-14(16-13)17-8-1-6-15-7-9-17/h2-5,10,15H,1,6-9H2
InChIKeyDKLQZCAIKFJPKG-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.94
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-6-nitroquinoline

2-(1,4-diazepan-1-yl)-6-nitroquinoline (PubChem CID 10445930) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-6-nitroquinoline.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-6-nitroquinoline
PubChem CID10445930
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-(1,4-diazepan-1-yl)-6-nitroquinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CCCNCC3)ccc2c1
InChIInChI=1S/C14H16N4O2/c19-18(20)12-3-4-13-11(10-12)2-5-14(16-13)17-8-1-6-15-7-9-17/h2-5,10,15H,1,6-9H2
InChIKeyDKLQZCAIKFJPKG-UHFFFAOYSA-N
XLogP1.94
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.94
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 2-(1,4-diazepan-1-yl)-6-nitroquinoline?
The IUPAC name of 2-(1,4-diazepan-1-yl)-6-nitroquinoline (CID 10445930) is 2-(1,4-diazepan-1-yl)-6-nitroquinoline.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-6-nitroquinoline?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-6-nitroquinoline is O=[N+]([O-])c1ccc2nc(N3CCCNCC3)ccc2c1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-6-nitroquinoline?
The InChIKey is DKLQZCAIKFJPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-18(20)12-3-4-13-11(10-12)2-5-14(16-13)17-8-1-6-15-7-9-17/h2-5,10,15H,1,6-9H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-6-nitroquinoline?
2-(1,4-diazepan-1-yl)-6-nitroquinoline has a molecular weight of 272.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-6-nitroquinoline is sourced from PubChem (CID 10445930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).