4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C16H19NO4 — CID 107175852

IUPAC4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCC1CCCC1C(=O)N1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C16H19NO4/c1-10-4-2-5-11(10)15(18)17-8-9-21-14-12(16(19)20)6-3-7-13(14)17/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,19,20)
InChIKeyYZIXDRZPVKSZIA-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.55
Rot. Bonds2

About 4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 107175852) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID107175852
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCC1CCCC1C(=O)N1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C16H19NO4/c1-10-4-2-5-11(10)15(18)17-8-9-21-14-12(16(19)20)6-3-7-13(14)17/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,19,20)
InChIKeyYZIXDRZPVKSZIA-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 107175852) is 4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is CC1CCCC1C(=O)N1CCOc2c(C(=O)O)cccc21.
What is the InChIKey of 4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is YZIXDRZPVKSZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-4-2-5-11(10)15(18)17-8-9-21-14-12(16(19)20)6-3-7-13(14)17/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,19,20).
What are the key properties of 4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 107175852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).