1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone

C14H15N3O4 — CID 689170

IUPAC1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)OC12CCCC2
InChIInChI=1S/C14H15N3O4/c1-10(18)16-14(8-2-3-9-14)21-13(15-16)11-4-6-12(7-5-11)17(19)20/h4-7H,2-3,8-9H2,1H3
InChIKeyZDXJIFSLVPNOQI-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.41
Rot. Bonds2

About 1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone

1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone (PubChem CID 689170) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone
PubChem CID689170
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)OC12CCCC2
InChIInChI=1S/C14H15N3O4/c1-10(18)16-14(8-2-3-9-14)21-13(15-16)11-4-6-12(7-5-11)17(19)20/h4-7H,2-3,8-9H2,1H3
InChIKeyZDXJIFSLVPNOQI-UHFFFAOYSA-N
XLogP2.41
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 4202652
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CID 12777258
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CID 754981
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CID 23659534
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CID 493133
CID 493133
CID 754982
CID 754982
CID 818584
CID 818584
CID 3693335
CID 3693335
CID 5296283
CID 5296283
CID 11253026
CID 11253026
CID 1511770
CID 1511770
CID 1511771
CID 1511771

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone?
The IUPAC name of 1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone (CID 689170) is 1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone.
What is the SMILES notation for 1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone?
The canonical SMILES for 1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone is CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)OC12CCCC2.
What is the InChIKey of 1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone?
The InChIKey is ZDXJIFSLVPNOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-10(18)16-14(8-2-3-9-14)21-13(15-16)11-4-6-12(7-5-11)17(19)20/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone?
1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone has a molecular weight of 289.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)-1-oxa-3,4-diazaspiro[4.4]non-2-en-4-yl]ethanone is sourced from PubChem (CID 689170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).