2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile

C18H12N4O3 — CID 11045821

IUPAC2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N4O3/c1-18(2)16(15(11-21)17(25-18)13(9-19)10-20)7-6-12-4-3-5-14(8-12)22(23)24/h3-8H,1-2H3/b7-6+
InChIKeyQUVISNWRWRYUML-VOTSOKGWSA-N
MW332.32 g/mol
LogP3.54
Rot. Bonds3

About 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile

2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile (PubChem CID 11045821) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile
PubChem CID11045821
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC Name2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N4O3/c1-18(2)16(15(11-21)17(25-18)13(9-19)10-20)7-6-12-4-3-5-14(8-12)22(23)24/h3-8H,1-2H3/b7-6+
InChIKeyQUVISNWRWRYUML-VOTSOKGWSA-N
XLogP3.54
TPSA123.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

2-[3-cyano-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102221399
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 138373964
2-[3-cyano-4-[(E)-2-(1H-indazol-7-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 122546990
2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 5382806
2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine
CID 173170969
4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane
CID 85382158
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102406600
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile (CID 11045821) is 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile?
The InChIKey is QUVISNWRWRYUML-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H12N4O3/c1-18(2)16(15(11-21)17(25-18)13(9-19)10-20)7-6-12-4-3-5-14(8-12)22(23)24/h3-8H,1-2H3/b7-6+.
What are the key properties of 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile?
2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile has a molecular weight of 332.32 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 11045821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).