2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid

C12H12N2O3 — CID 84626820

IUPAC2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
SMILESCC1C(C#N)Oc2cc(C(=O)O)ccc2N1C
InChIInChI=1S/C12H12N2O3/c1-7-11(6-13)17-10-5-8(12(15)16)3-4-9(10)14(7)2/h3-5,7,11H,1-2H3,(H,15,16)
InChIKeyIWLQWLIDSRTNQY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.49
Rot. Bonds1

About 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid

2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid (PubChem CID 84626820) 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-7-carboxylic acid.

Molecular Properties

Compound Name2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
PubChem CID84626820
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
SMILESCC1C(C#N)Oc2cc(C(=O)O)ccc2N1C
InChIInChI=1S/C12H12N2O3/c1-7-11(6-13)17-10-5-8(12(15)16)3-4-9(10)14(7)2/h3-5,7,11H,1-2H3,(H,15,16)
InChIKeyIWLQWLIDSRTNQY-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-6-carboxylic acid
CID 84626816
methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 84634279
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
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
3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114063406
4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82057830
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
4-methyl-1,4-benzoxazine-7-carboxylic acid
CID 71447325
3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114537327
1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 66490899
1,3-dimethyl-2,3-dihydroindole-5-carboxylic acid
CID 20744133

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid (CID 84626820) is 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid is CC1C(C#N)Oc2cc(C(=O)O)ccc2N1C.
What is the InChIKey of 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is IWLQWLIDSRTNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-11(6-13)17-10-5-8(12(15)16)3-4-9(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-7-carboxylic acid?
2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-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-7-carboxylic acid is sourced from PubChem (CID 84626820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).