2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

C12H12N2O3 — CID 84626816

IUPAC2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESCC1C(C#N)Oc2ccc(C(=O)O)cc2N1C
InChIInChI=1S/C12H12N2O3/c1-7-11(6-13)17-10-4-3-8(12(15)16)5-9(10)14(7)2/h3-5,7,11H,1-2H3,(H,15,16)
InChIKeyUZZALYVXULVBTC-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.49
Rot. Bonds1

About 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (PubChem CID 84626816) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
PubChem CID84626816
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESCC1C(C#N)Oc2ccc(C(=O)O)cc2N1C
InChIInChI=1S/C12H12N2O3/c1-7-11(6-13)17-10-4-3-8(12(15)16)5-9(10)14(7)2/h3-5,7,11H,1-2H3,(H,15,16)
InChIKeyUZZALYVXULVBTC-UHFFFAOYSA-N
XLogP1.49
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 84626820
6-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
CID 84631577
3,4-dimethyl-2-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
CID 84639462
6-acetyl-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84633437
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
3,4,5-trimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
CID 84619882
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 82019497
3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114063406
2-methyl-2H-chromene-6-carboxylic acid
CID 22313323

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (CID 84626816) is 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is CC1C(C#N)Oc2ccc(C(=O)O)cc2N1C.
What is the InChIKey of 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is UZZALYVXULVBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-11(6-13)17-10-4-3-8(12(15)16)5-9(10)14(7)2/h3-5,7,11H,1-2H3,(H,15,16).
What are the key properties of 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 84626816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).