4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C15H17NO4 — CID 24711551

IUPAC4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCC/C=C(\C)C(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C15H17NO4/c1-3-6-10(2)14(17)16-9-13(15(18)19)20-12-8-5-4-7-11(12)16/h4-8,13H,3,9H2,1-2H3,(H,18,19)/b10-6+
InChIKeyJEAZVXOSMRFVTK-UXBLZVDNSA-N
MW275.30 g/mol
LogP2.22
Rot. Bonds3

About 4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 24711551) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID24711551
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCC/C=C(\C)C(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C15H17NO4/c1-3-6-10(2)14(17)16-9-13(15(18)19)20-12-8-5-4-7-11(12)16/h4-8,13H,3,9H2,1-2H3,(H,18,19)/b10-6+
InChIKeyJEAZVXOSMRFVTK-UXBLZVDNSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.22
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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Related Compounds

2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565007
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114028461
4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 83020362
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16781816
(2S)-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30069315
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 64611607
4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 82014078
4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 81089567

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 24711551) is 4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CC/C=C(\C)C(=O)N1CC(C(=O)O)Oc2ccccc21.
What is the InChIKey of 4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is JEAZVXOSMRFVTK-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-6-10(2)14(17)16-9-13(15(18)19)20-12-8-5-4-7-11(12)16/h4-8,13H,3,9H2,1-2H3,(H,18,19)/b10-6+.
What are the key properties of 4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 24711551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).