ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate

C15H12ClNO5 — CID 2951801

IUPACethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C=C[N+](=O)[O-])o2)ccc1Cl
InChIInChI=1S/C15H12ClNO5/c1-2-21-15(18)12-9-10(3-5-13(12)16)14-6-4-11(22-14)7-8-17(19)20/h3-9H,2H2,1H3
InChIKeyWHKKVRBNPBHUIO-UHFFFAOYSA-N
MW321.72 g/mol
LogP4.02
Rot. Bonds5

About ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate

ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate (PubChem CID 2951801) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
PubChem CID2951801
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Nameethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(C=C[N+](=O)[O-])o2)ccc1Cl
InChIInChI=1S/C15H12ClNO5/c1-2-21-15(18)12-9-10(3-5-13(12)16)14-6-4-11(22-14)7-8-17(19)20/h3-9H,2H2,1H3
InChIKeyWHKKVRBNPBHUIO-UHFFFAOYSA-N
XLogP4.02
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 54.02
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 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550
methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126015136
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 4268218
ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3948974
2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan
CID 890633
butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126069321
ethyl 2-chloro-5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 6526336
ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126373216
ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 126362706
ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 21370945
(3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126187834
ethyl 2-chloro-5-[5-[(Z)-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 98160733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate (CID 2951801) is ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate is CCOC(=O)c1cc(-c2ccc(C=C[N+](=O)[O-])o2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate?
The InChIKey is WHKKVRBNPBHUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-2-21-15(18)12-9-10(3-5-13(12)16)14-6-4-11(22-14)7-8-17(19)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate?
ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate has a molecular weight of 321.72 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate is sourced from PubChem (CID 2951801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).