4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C13H11NO4 — CID 114028461

IUPAC4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESC#CCC(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C13H11NO4/c1-2-5-12(15)14-8-11(13(16)17)18-10-7-4-3-6-9(10)14/h1,3-4,6-7,11H,5,8H2,(H,16,17)
InChIKeyLPDPABZBEAQSLA-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.89
Rot. Bonds2

About 4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 114028461) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID114028461
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESC#CCC(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C13H11NO4/c1-2-5-12(15)14-8-11(13(16)17)18-10-7-4-3-6-9(10)14/h1,3-4,6-7,11H,5,8H2,(H,16,17)
InChIKeyLPDPABZBEAQSLA-UHFFFAOYSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 64611607
4-(5-aminohexanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 82850277
4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 82014078
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
(2S)-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30069315
4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16781816
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 83020362
4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 24711551
4-(1-methylpyrrolidine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60921208

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 114028461) is 4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is C#CCC(=O)N1CC(C(=O)O)Oc2ccccc21.
What is the InChIKey of 4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is LPDPABZBEAQSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-2-5-12(15)14-8-11(13(16)17)18-10-7-4-3-6-9(10)14/h1,3-4,6-7,11H,5,8H2,(H,16,17).
What are the key properties of 4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 114028461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).