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

C15H13NO4 — CID 2337135

IUPAC2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid
SMILESCN(C(=O)/C=C/c1ccco1)c1ccccc1C(=O)O
InChIInChI=1S/C15H13NO4/c1-16(13-7-3-2-6-12(13)15(18)19)14(17)9-8-11-5-4-10-20-11/h2-10H,1H3,(H,18,19)/b9-8+
InChIKeyUQUZWWBPTZIMKC-CMDGGOBGSA-N
MW271.27 g/mol
LogP2.65
Rot. Bonds4

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

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid (PubChem CID 2337135) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid
PubChem CID2337135
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid
SMILESCN(C(=O)/C=C/c1ccco1)c1ccccc1C(=O)O
InChIInChI=1S/C15H13NO4/c1-16(13-7-3-2-6-12(13)15(18)19)14(17)9-8-11-5-4-10-20-11/h2-10H,1H3,(H,18,19)/b9-8+
InChIKeyUQUZWWBPTZIMKC-CMDGGOBGSA-N
XLogP2.65
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid (CID 2337135) is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid is CN(C(=O)/C=C/c1ccco1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid?
The InChIKey is UQUZWWBPTZIMKC-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H13NO4/c1-16(13-7-3-2-6-12(13)15(18)19)14(17)9-8-11-5-4-10-20-11/h2-10H,1H3,(H,18,19)/b9-8+.
What are the key properties of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid?
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoic acid has a molecular weight of 271.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 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]-methylamino]benzoic acid is sourced from PubChem (CID 2337135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).