2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid

C12H12N2O3 — CID 116691651

IUPAC2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESC=CCCNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C12H12N2O3/c1-2-3-6-13-12-14-9-5-4-8(11(15)16)7-10(9)17-12/h2,4-5,7H,1,3,6H2,(H,13,14)(H,15,16)
InChIKeyUGWXOEVGQDLJNS-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.51
Rot. Bonds5

About 2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid

2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691651) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691651
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESC=CCCNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C12H12N2O3/c1-2-3-6-13-12-14-9-5-4-8(11(15)16)7-10(9)17-12/h2,4-5,7H,1,3,6H2,(H,13,14)(H,15,16)
InChIKeyUGWXOEVGQDLJNS-UHFFFAOYSA-N
XLogP2.51
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690841
2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 106325846
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690735
2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691561
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690440
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid (CID 116691651) is 2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid is C=CCCNc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is UGWXOEVGQDLJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-3-6-13-12-14-9-5-4-8(11(15)16)7-10(9)17-12/h2,4-5,7H,1,3,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).