2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one

C14H15N3O4 — CID 102415774

IUPAC2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one
SMILESCN1CCN(c2oc3ccccc3c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H15N3O4/c1-15-6-8-16(9-7-15)14-12(17(19)20)13(18)10-4-2-3-5-11(10)21-14/h2-5H,6-9H2,1H3
InChIKeySDXWMIHUXPSTLU-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.45
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one

2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one (PubChem CID 102415774) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one
PubChem CID102415774
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one
SMILESCN1CCN(c2oc3ccccc3c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H15N3O4/c1-15-6-8-16(9-7-15)14-12(17(19)20)13(18)10-4-2-3-5-11(10)21-14/h2-5H,6-9H2,1H3
InChIKeySDXWMIHUXPSTLU-UHFFFAOYSA-N
XLogP1.45
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
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-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one (CID 102415774) is 2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one is CN1CCN(c2oc3ccccc3c(=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one?
The InChIKey is SDXWMIHUXPSTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-15-6-8-16(9-7-15)14-12(17(19)20)13(18)10-4-2-3-5-11(10)21-14/h2-5H,6-9H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one?
2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one has a molecular weight of 289.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-3-nitrochromen-4-one is sourced from PubChem (CID 102415774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).