2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid

C15H12ClNO4 — CID 79271406

IUPAC2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1oc2ccc(Cl)cc2c1C
InChIInChI=1S/C15H12ClNO4/c1-3-6-17(8-13(18)19)15(20)14-9(2)11-7-10(16)4-5-12(11)21-14/h1,4-5,7H,6,8H2,2H3,(H,18,19)
InChIKeyZVHSGXZXFKALHH-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.55
Rot. Bonds4

About 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid

2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79271406) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79271406
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1oc2ccc(Cl)cc2c1C
InChIInChI=1S/C15H12ClNO4/c1-3-6-17(8-13(18)19)15(20)14-9(2)11-7-10(16)4-5-12(11)21-14/h1,4-5,7H,6,8H2,2H3,(H,18,19)
InChIKeyZVHSGXZXFKALHH-UHFFFAOYSA-N
XLogP2.55
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid (CID 79271406) is 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1oc2ccc(Cl)cc2c1C.
What is the InChIKey of 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is ZVHSGXZXFKALHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-3-6-17(8-13(18)19)15(20)14-9(2)11-7-10(16)4-5-12(11)21-14/h1,4-5,7H,6,8H2,2H3,(H,18,19).
What are the key properties of 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 305.72 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79271406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).