ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate

C12H13NO7 — CID 102528714

IUPACethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate
SMILESCCOC(=O)C(OC(C)=O)/C(=C\c1ccco1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO7/c1-3-18-12(15)11(20-8(2)14)10(13(16)17)7-9-5-4-6-19-9/h4-7,11H,3H2,1-2H3/b10-7+
InChIKeySNAWRBFKCLSIMS-JXMROGBWSA-N
MW283.24 g/mol
LogP1.39
Rot. Bonds6

About ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate

ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate (PubChem CID 102528714) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate
PubChem CID102528714
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Nameethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate
SMILESCCOC(=O)C(OC(C)=O)/C(=C\c1ccco1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO7/c1-3-18-12(15)11(20-8(2)14)10(13(16)17)7-9-5-4-6-19-9/h4-7,11H,3H2,1-2H3/b10-7+
InChIKeySNAWRBFKCLSIMS-JXMROGBWSA-N
XLogP1.39
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[(1Z)-2-nitroprop-1-en-1-yl]furan
CID 6434142
2-(2-Nitroprop-1-en-1-yl)furan
CID 6138838
2-(2-Nitro-1-propen-1-yl)furan
CID 36409
3-Buten-2-one, 4-(2-furanyl)-3-nitro-
CID 5047304
1-(2-Furyl)-2-nitropropen-3-one
CID 72351881
alpha-Nitro-2-furanacrylic acid, methyl ester
CID 92388
1-Furyl-2-NO2-2-COO-Me ethylene
CID 6538311
3-(2-Furyl)-2-nitroacrylic acid
CID 54046694
Ethyl 3-(furan-2-yl)-2-nitroprop-2-enoate
CID 71404181
ethyl (Z)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate
CID 102294001
Ethyl 3-nitro-2-furylmethylenepropanoate
CID 129651032
(3z,5e)-6-(Furan-2-yl)-3-nitrohexa-3,5-dien-2-one
CID 138454384

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate?
The IUPAC name of ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate (CID 102528714) is ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate.
What is the SMILES notation for ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate?
The canonical SMILES for ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate is CCOC(=O)C(OC(C)=O)/C(=C\c1ccco1)[N+](=O)[O-].
What is the InChIKey of ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate?
The InChIKey is SNAWRBFKCLSIMS-JXMROGBWSA-N. The full InChI is InChI=1S/C12H13NO7/c1-3-18-12(15)11(20-8(2)14)10(13(16)17)7-9-5-4-6-19-9/h4-7,11H,3H2,1-2H3/b10-7+.
What are the key properties of ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate?
ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate has a molecular weight of 283.24 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate is sourced from PubChem (CID 102528714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).