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

C14H15N3O3 — CID 43450917

IUPAC6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCC3CCCO3)ccc2c1
InChIInChI=1S/C14H15N3O3/c18-17(19)11-4-5-13-10(8-11)3-6-14(16-13)15-9-12-2-1-7-20-12/h3-6,8,12H,1-2,7,9H2,(H,15,16)
InChIKeyPOBUPXJPOKLRLM-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.73
Rot. Bonds4

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

6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine (PubChem CID 43450917) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine.

Molecular Properties

Compound Name6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine
PubChem CID43450917
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCC3CCCO3)ccc2c1
InChIInChI=1S/C14H15N3O3/c18-17(19)11-4-5-13-10(8-11)3-6-14(16-13)15-9-12-2-1-7-20-12/h3-6,8,12H,1-2,7,9H2,(H,15,16)
InChIKeyPOBUPXJPOKLRLM-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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-2-ylmethyl)quinolin-2-amine?
The IUPAC name of 6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine (CID 43450917) is 6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine.
What is the SMILES notation for 6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine?
The canonical SMILES for 6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine is O=[N+]([O-])c1ccc2nc(NCC3CCCO3)ccc2c1.
What is the InChIKey of 6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine?
The InChIKey is POBUPXJPOKLRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-17(19)11-4-5-13-10(8-11)3-6-14(16-13)15-9-12-2-1-7-20-12/h3-6,8,12H,1-2,7,9H2,(H,15,16).
What are the key properties of 6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine?
6-nitro-N-(oxolan-2-ylmethyl)quinolin-2-amine has a molecular weight of 273.29 g/mol, XLogP of 2.73, 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-2-ylmethyl)quinolin-2-amine is sourced from PubChem (CID 43450917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).