2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one

C15H20N4O4 — CID 3303584

IUPAC2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCN1CCN(CCC2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1
InChIInChI=1S/C15H20N4O4/c1-17-6-8-18(9-7-17)5-4-13-15(20)16-12-3-2-11(19(21)22)10-14(12)23-13/h2-3,10,13H,4-9H2,1H3,(H,16,20)
InChIKeyGBOHLOVZXPKZEE-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.93
Rot. Bonds4

About 2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one

2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 3303584) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID3303584
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCN1CCN(CCC2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1
InChIInChI=1S/C15H20N4O4/c1-17-6-8-18(9-7-17)5-4-13-15(20)16-12-3-2-11(19(21)22)10-14(12)23-13/h2-3,10,13H,4-9H2,1H3,(H,16,20)
InChIKeyGBOHLOVZXPKZEE-UHFFFAOYSA-N
XLogP0.93
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.93
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-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one (CID 3303584) is 2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one is CN1CCN(CCC2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is GBOHLOVZXPKZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-17-6-8-18(9-7-17)5-4-13-15(20)16-12-3-2-11(19(21)22)10-14(12)23-13/h2-3,10,13H,4-9H2,1H3,(H,16,20).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 320.35 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3303584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).