2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid

C14H11NO4 — CID 879444

IUPAC2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO4/c16-13(8-7-10-4-3-9-19-10)15-12-6-2-1-5-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/b8-7+
InChIKeyZQZWZICEYIOQMW-BQYQJAHWSA-N
MW257.25 g/mol
LogP2.63
Rot. Bonds4

About 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 879444) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID879444
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO4/c16-13(8-7-10-4-3-9-19-10)15-12-6-2-1-5-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/b8-7+
InChIKeyZQZWZICEYIOQMW-BQYQJAHWSA-N
XLogP2.63
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 202918
CID 202918
CID 722854
CID 722854
CID 721421
CID 721421
CID 792367
CID 792367
CID 310138
CID 310138
CID 590977
CID 590977
CID 15991111
CID 15991111
CID 91970415
CID 91970415
CID 91970416
CID 91970416
CID 882926
CID 882926
CID 332769
CID 332769
CID 823604
CID 823604

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid (CID 879444) is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccco1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is ZQZWZICEYIOQMW-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H11NO4/c16-13(8-7-10-4-3-9-19-10)15-12-6-2-1-5-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/b8-7+.
What are the key properties of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 257.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 879444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).