4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride

C10H12ClNO3 — CID 117046419

IUPAC4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
SMILESCN1CCOc2ccc(C(=O)O)cc21.Cl
InChIInChI=1S/C10H11NO3.ClH/c1-11-4-5-14-9-3-2-7(10(12)13)6-8(9)11;/h2-3,6H,4-5H2,1H3,(H,12,13);1H
InChIKeyRRNWELKEGYSMGM-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.64
Rot. Bonds1

About 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride

4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride (PubChem CID 117046419) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
PubChem CID117046419
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
SMILESCN1CCOc2ccc(C(=O)O)cc21.Cl
InChIInChI=1S/C10H11NO3.ClH/c1-11-4-5-14-9-3-2-7(10(12)13)6-8(9)11;/h2-3,6H,4-5H2,1H3,(H,12,13);1H
InChIKeyRRNWELKEGYSMGM-UHFFFAOYSA-N
XLogP1.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride?
The IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride (CID 117046419) is 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride?
The canonical SMILES for 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride is CN1CCOc2ccc(C(=O)O)cc21.Cl.
What is the InChIKey of 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride?
The InChIKey is RRNWELKEGYSMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3.ClH/c1-11-4-5-14-9-3-2-7(10(12)13)6-8(9)11;/h2-3,6H,4-5H2,1H3,(H,12,13);1H.
What are the key properties of 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride?
4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride has a molecular weight of 229.66 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 117046419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).