2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

C17H9N5O3 — CID 4736035

IUPAC2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(N)=C(C#N)C#N
InChIInChI=1S/C17H9N5O3/c18-8-12(17(21)13(9-19)10-20)7-15-5-6-16(25-15)11-1-3-14(4-2-11)22(23)24/h1-7H,21H2
InChIKeyIWIIUIFMARKIEK-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.02
Rot. Bonds4

About 2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 4736035) has the molecular formula C17H9N5O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID4736035
Molecular FormulaC17H9N5O3
Molecular Weight331.29 g/mol
Exact Mass331.07
IUPAC Name2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(N)=C(C#N)C#N
InChIInChI=1S/C17H9N5O3/c18-8-12(17(21)13(9-19)10-20)7-15-5-6-16(25-15)11-1-3-14(4-2-11)22(23)24/h1-7H,21H2
InChIKeyIWIIUIFMARKIEK-UHFFFAOYSA-N
XLogP3.02
TPSA153.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile 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

4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid
CID 50885714
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6157377
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
2-amino-4-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 3594860
(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 7515934
(3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154584
2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3664644
2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
CID 2984226
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710236

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 4736035) is 2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(N)=C(C#N)C#N.
What is the InChIKey of 2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is IWIIUIFMARKIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N5O3/c18-8-12(17(21)13(9-19)10-20)7-15-5-6-16(25-15)11-1-3-14(4-2-11)22(23)24/h1-7H,21H2.
What are the key properties of 2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 331.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 4736035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).