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

C17H9BrN4O — CID 4579676

IUPAC2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(=Cc1ccc(-c2ccccc2Br)o1)C(N)=C(C#N)C#N
InChIInChI=1S/C17H9BrN4O/c18-15-4-2-1-3-14(15)16-6-5-13(23-16)7-11(8-19)17(22)12(9-20)10-21/h1-7H,22H2
InChIKeyYHRPULIWEYTKTD-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.88
Rot. Bonds3

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

2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 4579676) has the molecular formula C17H9BrN4O and a molecular weight of 365.19 g/mol. Its IUPAC name is 2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID4579676
Molecular FormulaC17H9BrN4O
Molecular Weight365.19 g/mol
Exact Mass364.00
IUPAC Name2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(=Cc1ccc(-c2ccccc2Br)o1)C(N)=C(C#N)C#N
InChIInChI=1S/C17H9BrN4O/c18-15-4-2-1-3-14(15)16-6-5-13(23-16)7-11(8-19)17(22)12(9-20)10-21/h1-7H,22H2
InChIKeyYHRPULIWEYTKTD-UHFFFAOYSA-N
XLogP3.88
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6199343
(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154587
(3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154584
2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4571773
2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 124660554
2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4736035
4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid
CID 50885714
(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6157377
2-amino-4-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 3594860
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
(NZ)-N-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5424769

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 4579676) is 2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(=Cc1ccc(-c2ccccc2Br)o1)C(N)=C(C#N)C#N.
What is the InChIKey of 2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is YHRPULIWEYTKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN4O/c18-15-4-2-1-3-14(15)16-6-5-13(23-16)7-11(8-19)17(22)12(9-20)10-21/h1-7H,22H2.
What are the key properties of 2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 365.19 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 4579676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).