2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile

C8H6N2O3 — CID 118903089

IUPAC2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile
SMILESN#CCc1ccc(/C=C/[N+](=O)[O-])o1
InChIInChI=1S/C8H6N2O3/c9-5-3-7-1-2-8(13-7)4-6-10(11)12/h1-2,4,6H,3H2/b6-4+
InChIKeyAPDCVHJLDXMDKL-GQCTYLIASA-N
MW178.15 g/mol
LogP1.59
Rot. Bonds3

About 2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile

2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile (PubChem CID 118903089) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile
PubChem CID118903089
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile
SMILESN#CCc1ccc(/C=C/[N+](=O)[O-])o1
InChIInChI=1S/C8H6N2O3/c9-5-3-7-1-2-8(13-7)4-6-10(11)12/h1-2,4,6H,3H2/b6-4+
InChIKeyAPDCVHJLDXMDKL-GQCTYLIASA-N
XLogP1.59
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708
2-methyl-5-(2-nitroethenyl)furan
CID 538006
2-(5-methylfuran-2-yl)acetonitrile
CID 11126236
2-(5-chlorofuran-2-yl)acetonitrile
CID 84762684
2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan
CID 890633
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid
CID 3152518
(Z)-N-[4-(cyanomethyl)phenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 22299025
(E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal
CID 101414034
2-(4-methyl-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 124662764
2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan
CID 898866
ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile?
The IUPAC name of 2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile (CID 118903089) is 2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile is N#CCc1ccc(/C=C/[N+](=O)[O-])o1.
What is the InChIKey of 2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile?
The InChIKey is APDCVHJLDXMDKL-GQCTYLIASA-N. The full InChI is InChI=1S/C8H6N2O3/c9-5-3-7-1-2-8(13-7)4-6-10(11)12/h1-2,4,6H,3H2/b6-4+.
What are the key properties of 2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile?
2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile has a molecular weight of 178.15 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-nitroethenyl]furan-2-yl]acetonitrile is sourced from PubChem (CID 118903089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).