ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate

C16H15NO5 — CID 685583

IUPACethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C)[N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H15NO5/c1-3-21-16(18)13-6-4-12(5-7-13)15-9-8-14(22-15)10-11(2)17(19)20/h4-10H,3H2,1-2H3/b11-10-
InChIKeyQYUGUYXZMCCSDG-KHPPLWFESA-N
MW301.30 g/mol
LogP3.76
Rot. Bonds5

About ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate (PubChem CID 685583) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
PubChem CID685583
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Nameethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C)[N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H15NO5/c1-3-21-16(18)13-6-4-12(5-7-13)15-9-8-14(22-15)10-11(2)17(19)20/h4-10H,3H2,1-2H3/b11-10-
InChIKeyQYUGUYXZMCCSDG-KHPPLWFESA-N
XLogP3.76
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.76
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

ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
2-(4-bromophenyl)-5-[(E)-2-nitroprop-1-enyl]furan
CID 2193450
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126069321
ethyl 4-(5-sulfanylfuran-2-yl)benzoate
CID 139299977
ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 46498564

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate (CID 685583) is ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(/C)[N+](=O)[O-])o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is QYUGUYXZMCCSDG-KHPPLWFESA-N. The full InChI is InChI=1S/C16H15NO5/c1-3-21-16(18)13-6-4-12(5-7-13)15-9-8-14(22-15)10-11(2)17(19)20/h4-10H,3H2,1-2H3/b11-10-.
What are the key properties of ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 301.30 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 685583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).