2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile

C14H6ClN3O3 — CID 789763

IUPAC2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C14H6ClN3O3/c15-10-1-3-12(13(6-10)18(19)20)14-4-2-11(21-14)5-9(7-16)8-17/h1-6H
InChIKeyRDMRBYSCFDHLSE-UHFFFAOYSA-N
MW299.67 g/mol
LogP3.94
Rot. Bonds3

About 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile

2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile (PubChem CID 789763) has the molecular formula C14H6ClN3O3 and a molecular weight of 299.67 g/mol. Its IUPAC name is 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
PubChem CID789763
Molecular FormulaC14H6ClN3O3
Molecular Weight299.67 g/mol
Exact Mass299.01
IUPAC Name2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C14H6ClN3O3/c15-10-1-3-12(13(6-10)18(19)20)14-4-2-11(21-14)5-9(7-16)8-17/h1-6H
InChIKeyRDMRBYSCFDHLSE-UHFFFAOYSA-N
XLogP3.94
TPSA103.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.67
LogP ≤ 53.94
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

(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 6932977
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 7333579
2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800291
2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675713
2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6157377
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1355038
(3Z)-6-chloro-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1H-indol-2-one
CID 18270118
(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126373273

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile (CID 789763) is 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile?
The InChIKey is RDMRBYSCFDHLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClN3O3/c15-10-1-3-12(13(6-10)18(19)20)14-4-2-11(21-14)5-9(7-16)8-17/h1-6H.
What are the key properties of 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile?
2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile has a molecular weight of 299.67 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 789763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).