ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate

C10H12N2O6 — CID 141275337

IUPACethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate
SMILESCCOC(=O)CC1([N+](=O)[O-])C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C10H12N2O6/c1-2-18-9(13)7-10(12(16)17)5-3-4-8(6-10)11(14)15/h3-5H,2,6-7H2,1H3
InChIKeyPVBSGDIECBLWDA-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.08
Rot. Bonds5

About ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate

ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate (PubChem CID 141275337) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate
PubChem CID141275337
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Nameethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate
SMILESCCOC(=O)CC1([N+](=O)[O-])C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C10H12N2O6/c1-2-18-9(13)7-10(12(16)17)5-3-4-8(6-10)11(14)15/h3-5H,2,6-7H2,1H3
InChIKeyPVBSGDIECBLWDA-UHFFFAOYSA-N
XLogP1.08
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.08
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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Related Compounds

ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate
CID 152670911
1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid
CID 88694502
4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid
CID 141376767
ethyl 3-(5-methoxy-3-nitro-2,4-dihydrochromen-3-yl)butanoate
CID 19934906
ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate
CID 125471817
ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
CID 164869115
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
ethyl 2-[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 94425197
ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
CID 164869402
2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid
CID 21477334
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate?
The IUPAC name of ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate (CID 141275337) is ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate.
What is the SMILES notation for ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate?
The canonical SMILES for ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate is CCOC(=O)CC1([N+](=O)[O-])C=CC=C([N+](=O)[O-])C1.
What is the InChIKey of ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate?
The InChIKey is PVBSGDIECBLWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-2-18-9(13)7-10(12(16)17)5-3-4-8(6-10)11(14)15/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate?
ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate has a molecular weight of 256.21 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate is sourced from PubChem (CID 141275337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).