ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate

C11H11NO5 — CID 138454407

IUPACethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=Cc1ccco1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-2-16-11(13)10(12(14)15)7-3-5-9-6-4-8-17-9/h3-8H,2H2,1H3
InChIKeyRDXYIMUHWRTFAE-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.02
Rot. Bonds5

About ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate

ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate (PubChem CID 138454407) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate
PubChem CID138454407
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Nameethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=Cc1ccco1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-2-16-11(13)10(12(14)15)7-3-5-9-6-4-8-17-9/h3-8H,2H2,1H3
InChIKeyRDXYIMUHWRTFAE-UHFFFAOYSA-N
XLogP2.02
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2-Nitrovinyl)furan
CID 687331
(4E)-4-(2-Furylmethylene)-2-methyl-1,3-oxazol-5(4H)-one
CID 1550242
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
2-(2-Nitroethenyl)furan
CID 12781
2-(2-Bromo-2-nitroethenyl)furan
CID 14993941
alpha-Nitro-5-bromo-2-furanacrylic acid, methyl ester
CID 93382
3-Buten-2-one, 4-(2-furanyl)-3-nitro-
CID 5047304
2-Azido-3-(2-furanyl)-2-propenoic acid ethyl ester
CID 12036514
Methyl (2z)-2-azido-3-(furan-2-yl)prop-2-enoate
CID 15272632
Furylnitroethylene
CID 19907887

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate?
The IUPAC name of ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate (CID 138454407) is ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate?
The canonical SMILES for ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate is CCOC(=O)C(=CC=Cc1ccco1)[N+](=O)[O-].
What is the InChIKey of ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate?
The InChIKey is RDXYIMUHWRTFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-2-16-11(13)10(12(14)15)7-3-5-9-6-4-8-17-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate?
ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate has a molecular weight of 237.21 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate is sourced from PubChem (CID 138454407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).