2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline

C15H18N4O3 — CID 11779676

IUPAC2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline
SMILESCOCC1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C15H18N4O3/c1-22-10-13-9-16-6-7-18(13)15-5-2-11-8-12(19(20)21)3-4-14(11)17-15/h2-5,8,13,16H,6-7,9-10H2,1H3
InChIKeyBJHIWGNEPRZKSQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.57
Rot. Bonds4

About 2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline

2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline (PubChem CID 11779676) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline.

Molecular Properties

Compound Name2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline
PubChem CID11779676
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline
SMILESCOCC1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C15H18N4O3/c1-22-10-13-9-16-6-7-18(13)15-5-2-11-8-12(19(20)21)3-4-14(11)17-15/h2-5,8,13,16H,6-7,9-10H2,1H3
InChIKeyBJHIWGNEPRZKSQ-UHFFFAOYSA-N
XLogP1.57
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline?
The IUPAC name of 2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline (CID 11779676) is 2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline.
What is the SMILES notation for 2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline?
The canonical SMILES for 2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline is COCC1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline?
The InChIKey is BJHIWGNEPRZKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-22-10-13-9-16-6-7-18(13)15-5-2-11-8-12(19(20)21)3-4-14(11)17-15/h2-5,8,13,16H,6-7,9-10H2,1H3.
What are the key properties of 2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline?
2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline has a molecular weight of 302.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methoxymethyl)piperazin-1-yl]-6-nitroquinoline is sourced from PubChem (CID 11779676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).