3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

C13H17NO3 — CID 116837587

IUPAC3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
SMILESCC(C)CC1COc2ccc(C(=O)O)cc2N1
InChIInChI=1S/C13H17NO3/c1-8(2)5-10-7-17-12-4-3-9(13(15)16)6-11(12)14-10/h3-4,6,8,10,14H,5,7H2,1-2H3,(H,15,16)
InChIKeyWQEYBDSEVQBEBT-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.60
Rot. Bonds3

About 3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid (PubChem CID 116837587) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
PubChem CID116837587
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
SMILESCC(C)CC1COc2ccc(C(=O)O)cc2N1
InChIInChI=1S/C13H17NO3/c1-8(2)5-10-7-17-12-4-3-9(13(15)16)6-11(12)14-10/h3-4,6,8,10,14H,5,7H2,1-2H3,(H,15,16)
InChIKeyWQEYBDSEVQBEBT-UHFFFAOYSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid (CID 116837587) is 3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid is CC(C)CC1COc2ccc(C(=O)O)cc2N1.
What is the InChIKey of 3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is WQEYBDSEVQBEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(2)5-10-7-17-12-4-3-9(13(15)16)6-11(12)14-10/h3-4,6,8,10,14H,5,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 116837587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).