4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one

C14H14N4O6 — CID 3471221

IUPAC4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one
SMILESCN1CCN(c2c([N+](=O)[O-])c(=O)oc3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C14H14N4O6/c1-15-4-6-16(7-5-15)12-10-8-9(17(20)21)2-3-11(10)24-14(19)13(12)18(22)23/h2-3,8H,4-7H2,1H3
InChIKeyLZVAAFLJHXHOLE-UHFFFAOYSA-N
MW334.29 g/mol
LogP1.36
Rot. Bonds3

About 4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one

4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one (PubChem CID 3471221) has the molecular formula C14H14N4O6 and a molecular weight of 334.29 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one
PubChem CID3471221
Molecular FormulaC14H14N4O6
Molecular Weight334.29 g/mol
Exact Mass334.09
IUPAC Name4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one
SMILESCN1CCN(c2c([N+](=O)[O-])c(=O)oc3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C14H14N4O6/c1-15-4-6-16(7-5-15)12-10-8-9(17(20)21)2-3-11(10)24-14(19)13(12)18(22)23/h2-3,8H,4-7H2,1H3
InChIKeyLZVAAFLJHXHOLE-UHFFFAOYSA-N
XLogP1.36
TPSA122.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one (CID 3471221) is 4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one is CN1CCN(c2c([N+](=O)[O-])c(=O)oc3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one?
The InChIKey is LZVAAFLJHXHOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O6/c1-15-4-6-16(7-5-15)12-10-8-9(17(20)21)2-3-11(10)24-14(19)13(12)18(22)23/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one?
4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one has a molecular weight of 334.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one is sourced from PubChem (CID 3471221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).