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

C17H9ClN4O — CID 6199343

IUPAC(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C17H9ClN4O/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/b11-7+
InChIKeyYBLROZQZIJILBW-YRNVUSSQSA-N
MW320.74 g/mol
LogP3.77
Rot. Bonds3

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

(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 6199343) has the molecular formula C17H9ClN4O and a molecular weight of 320.74 g/mol. Its IUPAC name is (3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID6199343
Molecular FormulaC17H9ClN4O
Molecular Weight320.74 g/mol
Exact Mass320.05
IUPAC Name(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C17H9ClN4O/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/b11-7+
InChIKeyYBLROZQZIJILBW-YRNVUSSQSA-N
XLogP3.77
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 53.77
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

(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154587
2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4579676
(3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154584
butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 15991140
3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 71952740
(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779486
(2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate
CID 50886202
2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4571773
2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide
CID 2979672
2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 3730730
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

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 6199343) is (3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of (3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is YBLROZQZIJILBW-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H9ClN4O/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/b11-7+.
What are the key properties of (3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 320.74 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 6199343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).