4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate

C16H14NO6- — CID 9034070

IUPAC4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C/C(=O)c2cc(C)oc2C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H15NO6/c1-9-6-12(10(2)23-9)14(18)5-4-11-7-13(17(20)21)16(19)15(8-11)22-3/h4-8,19H,1-3H3/p-1/b5-4+
InChIKeyTXGIJIWFEHNCCB-SNAWJCMRSA-M
MW316.29 g/mol
LogP2.78
Rot. Bonds5

About 4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate

4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate (PubChem CID 9034070) has the molecular formula C16H14NO6- and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
PubChem CID9034070
Molecular FormulaC16H14NO6-
Molecular Weight316.29 g/mol
Exact Mass316.08
IUPAC Name4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C/C(=O)c2cc(C)oc2C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H15NO6/c1-9-6-12(10(2)23-9)14(18)5-4-11-7-13(17(20)21)16(19)15(8-11)22-3/h4-8,19H,1-3H3/p-1/b5-4+
InChIKeyTXGIJIWFEHNCCB-SNAWJCMRSA-M
XLogP2.78
TPSA105.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(E)-1-(2,5-dimethylfuran-3-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 9034071
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate
CID 9448442
2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
CID 7966790
4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9447429
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate
CID 8828543
(E)-3-(3,5-dimethoxyphenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9034073
1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 5222560
4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9042285
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 6112370
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate (CID 9034070) is 4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=C/C(=O)c2cc(C)oc2C)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The InChIKey is TXGIJIWFEHNCCB-SNAWJCMRSA-M. The full InChI is InChI=1S/C16H15NO6/c1-9-6-12(10(2)23-9)14(18)5-4-11-7-13(17(20)21)16(19)15(8-11)22-3/h4-8,19H,1-3H3/p-1/b5-4+.
What are the key properties of 4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate has a molecular weight of 316.29 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 9034070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).