propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate

C11H10N2O5 — CID 70542733

IUPACpropyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate
SMILESCCCOC(=O)C(C#N)=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H10N2O5/c1-2-5-17-11(14)8(7-12)6-9-3-4-10(18-9)13(15)16/h3-4,6H,2,5H2,1H3
InChIKeyOFWFZNWFXBVCPI-UHFFFAOYSA-N
MW250.21 g/mol
LogP2.05
Rot. Bonds5

About propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate

propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate (PubChem CID 70542733) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate
PubChem CID70542733
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Namepropyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate
SMILESCCCOC(=O)C(C#N)=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H10N2O5/c1-2-5-17-11(14)8(7-12)6-9-3-4-10(18-9)13(15)16/h3-4,6H,2,5H2,1H3
InChIKeyOFWFZNWFXBVCPI-UHFFFAOYSA-N
XLogP2.05
TPSA106.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 72595600
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 874008
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135
2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
CID 79323180
[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7024641
heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5221844
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6238287
(2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid
CID 19772703

Frequently Asked Questions

What is the IUPAC name of propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate?
The IUPAC name of propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate (CID 70542733) is propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate.
What is the SMILES notation for propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate?
The canonical SMILES for propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate is CCCOC(=O)C(C#N)=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate?
The InChIKey is OFWFZNWFXBVCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-2-5-17-11(14)8(7-12)6-9-3-4-10(18-9)13(15)16/h3-4,6H,2,5H2,1H3.
What are the key properties of propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate?
propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate has a molecular weight of 250.21 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 70542733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).