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

C16H22N4O4 — CID 2766167

IUPAC2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCCN1CCN(CCC2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1
InChIInChI=1S/C16H22N4O4/c1-2-18-7-9-19(10-8-18)6-5-14-16(21)17-13-4-3-12(20(22)23)11-15(13)24-14/h3-4,11,14H,2,5-10H2,1H3,(H,17,21)
InChIKeyDPDKRTVUERIABE-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.32
Rot. Bonds5

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

2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 2766167) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID2766167
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCCN1CCN(CCC2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1
InChIInChI=1S/C16H22N4O4/c1-2-18-7-9-19(10-8-18)6-5-14-16(21)17-13-4-3-12(20(22)23)11-15(13)24-14/h3-4,11,14H,2,5-10H2,1H3,(H,17,21)
InChIKeyDPDKRTVUERIABE-UHFFFAOYSA-N
XLogP1.32
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.32
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-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one (CID 2766167) is 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one is CCN1CCN(CCC2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1.
What is the InChIKey of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is DPDKRTVUERIABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-2-18-7-9-19(10-8-18)6-5-14-16(21)17-13-4-3-12(20(22)23)11-15(13)24-14/h3-4,11,14H,2,5-10H2,1H3,(H,17,21).
What are the key properties of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 334.38 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2766167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).