7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C12H15NO4 — CID 171788100

IUPAC7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCOc1c(C)cc2c(c1C(=O)O)OCCN2C
InChIInChI=1S/C12H15NO4/c1-7-6-8-11(17-5-4-13(8)2)9(12(14)15)10(7)16-3/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeySAIHECVKMMCZMW-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.53
Rot. Bonds2

About 7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 171788100) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID171788100
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCOc1c(C)cc2c(c1C(=O)O)OCCN2C
InChIInChI=1S/C12H15NO4/c1-7-6-8-11(17-5-4-13(8)2)9(12(14)15)10(7)16-3/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeySAIHECVKMMCZMW-UHFFFAOYSA-N
XLogP1.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 171788100) is 7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is COc1c(C)cc2c(c1C(=O)O)OCCN2C.
What is the InChIKey of 7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is SAIHECVKMMCZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-6-8-11(17-5-4-13(8)2)9(12(14)15)10(7)16-3/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 171788100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).