3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

C15H19NO3 — CID 116837602

IUPAC3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(C1CCCCC1)CO2
InChIInChI=1S/C15H19NO3/c17-15(18)11-6-7-14-12(8-11)16-13(9-19-14)10-4-2-1-3-5-10/h6-8,10,13,16H,1-5,9H2,(H,17,18)
InChIKeyALRKTZYNKDTXHN-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.14
Rot. Bonds2

About 3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid (PubChem CID 116837602) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
PubChem CID116837602
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(C1CCCCC1)CO2
InChIInChI=1S/C15H19NO3/c17-15(18)11-6-7-14-12(8-11)16-13(9-19-14)10-4-2-1-3-5-10/h6-8,10,13,16H,1-5,9H2,(H,17,18)
InChIKeyALRKTZYNKDTXHN-UHFFFAOYSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid (CID 116837602) is 3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid is O=C(O)c1ccc2c(c1)NC(C1CCCCC1)CO2.
What is the InChIKey of 3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is ALRKTZYNKDTXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(18)11-6-7-14-12(8-11)16-13(9-19-14)10-4-2-1-3-5-10/h6-8,10,13,16H,1-5,9H2,(H,17,18).
What are the key properties of 3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 116837602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).