2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

C15H10N2O4 — CID 124660554

IUPAC2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C/c1ccc(-c2ccccc2C(=O)O)o1)C(N)=O
InChIInChI=1S/C15H10N2O4/c16-8-9(14(17)18)7-10-5-6-13(21-10)11-3-1-2-4-12(11)15(19)20/h1-7H,(H2,17,18)(H,19,20)/b9-7-
InChIKeyCEKBRQNEFPNYFM-CLFYSBASSA-N
MW282.26 g/mol
LogP2.04
Rot. Bonds4

About 2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 124660554) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID124660554
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C/c1ccc(-c2ccccc2C(=O)O)o1)C(N)=O
InChIInChI=1S/C15H10N2O4/c16-8-9(14(17)18)7-10-5-6-13(21-10)11-3-1-2-4-12(11)15(19)20/h1-7H,(H2,17,18)(H,19,20)/b9-7-
InChIKeyCEKBRQNEFPNYFM-CLFYSBASSA-N
XLogP2.04
TPSA117.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid
CID 21381822
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355661
2-[5-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269175
2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 97312608
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6199343
2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4579676
3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 7333381
3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 1363825
3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 6085751

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 124660554) is 2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is N#C/C(=C/c1ccc(-c2ccccc2C(=O)O)o1)C(N)=O.
What is the InChIKey of 2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is CEKBRQNEFPNYFM-CLFYSBASSA-N. The full InChI is InChI=1S/C15H10N2O4/c16-8-9(14(17)18)7-10-5-6-13(21-10)11-3-1-2-4-12(11)15(19)20/h1-7H,(H2,17,18)(H,19,20)/b9-7-.
What are the key properties of 2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 282.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 124660554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).