6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine

C14H15N3O3 — CID 60965031

IUPAC6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCC3CCOC3)ccc2c1
InChIInChI=1S/C14H15N3O3/c18-17(19)12-2-3-13-11(7-12)1-4-14(16-13)15-8-10-5-6-20-9-10/h1-4,7,10H,5-6,8-9H2,(H,15,16)
InChIKeyIBSSHDBSEHKZRQ-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.59
Rot. Bonds4

About 6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine

6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine (PubChem CID 60965031) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine.

Molecular Properties

Compound Name6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine
PubChem CID60965031
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCC3CCOC3)ccc2c1
InChIInChI=1S/C14H15N3O3/c18-17(19)12-2-3-13-11(7-12)1-4-14(16-13)15-8-10-5-6-20-9-10/h1-4,7,10H,5-6,8-9H2,(H,15,16)
InChIKeyIBSSHDBSEHKZRQ-UHFFFAOYSA-N
XLogP2.59
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.59
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 6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine?
The IUPAC name of 6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine (CID 60965031) is 6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine.
What is the SMILES notation for 6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine?
The canonical SMILES for 6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine is O=[N+]([O-])c1ccc2nc(NCC3CCOC3)ccc2c1.
What is the InChIKey of 6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine?
The InChIKey is IBSSHDBSEHKZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-17(19)12-2-3-13-11(7-12)1-4-14(16-13)15-8-10-5-6-20-9-10/h1-4,7,10H,5-6,8-9H2,(H,15,16).
What are the key properties of 6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine?
6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine has a molecular weight of 273.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(oxolan-3-ylmethyl)quinolin-2-amine is sourced from PubChem (CID 60965031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).