2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile

C14H7N3O3 — CID 812283

IUPAC2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H7N3O3/c15-8-10(9-16)6-13-4-5-14(20-13)11-2-1-3-12(7-11)17(18)19/h1-7H
InChIKeyPINYKTPHYJLDDU-UHFFFAOYSA-N
MW265.23 g/mol
LogP3.29
Rot. Bonds3

About 2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile

2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile (PubChem CID 812283) has the molecular formula C14H7N3O3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
PubChem CID812283
Molecular FormulaC14H7N3O3
Molecular Weight265.23 g/mol
Exact Mass265.05
IUPAC Name2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H7N3O3/c15-8-10(9-16)6-13-4-5-14(20-13)11-2-1-3-12(7-11)17(18)19/h1-7H
InChIKeyPINYKTPHYJLDDU-UHFFFAOYSA-N
XLogP3.29
TPSA103.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283
2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771792
(Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2135445
2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800291
(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863676
(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 8828860
3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3392732
(Z)-3-[5-(3-nitrophenyl)furan-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662569
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
(E)-2-cyano-N-(4-ethylphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6103452

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile (CID 812283) is 2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile?
The InChIKey is PINYKTPHYJLDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O3/c15-8-10(9-16)6-13-4-5-14(20-13)11-2-1-3-12(7-11)17(18)19/h1-7H.
What are the key properties of 2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile?
2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile has a molecular weight of 265.23 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 812283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).