3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

C12H12N2O3 — CID 84626822

IUPAC3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
SMILESN#CCCC1COc2cc(C(=O)O)ccc2N1
InChIInChI=1S/C12H12N2O3/c13-5-1-2-9-7-17-11-6-8(12(15)16)3-4-10(11)14-9/h3-4,6,9,14H,1-2,7H2,(H,15,16)
InChIKeyFLOFQJAWWPSTFH-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.86
Rot. Bonds3

About 3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid (PubChem CID 84626822) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
PubChem CID84626822
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
SMILESN#CCCC1COc2cc(C(=O)O)ccc2N1
InChIInChI=1S/C12H12N2O3/c13-5-1-2-9-7-17-11-6-8(12(15)16)3-4-10(11)14-9/h3-4,6,9,14H,1-2,7H2,(H,15,16)
InChIKeyFLOFQJAWWPSTFH-UHFFFAOYSA-N
XLogP1.86
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84628137
3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 116837587
(3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid
CID 154995185
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
CID 163469810
3-(7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propan-1-ol
CID 84620908
3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid
CID 84626838
[(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol
CID 59020655
(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol
CID 68554157
(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 55294350
3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 116837602
3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 115096140

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid (CID 84626822) is 3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid is N#CCCC1COc2cc(C(=O)O)ccc2N1.
What is the InChIKey of 3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is FLOFQJAWWPSTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-5-1-2-9-7-17-11-6-8(12(15)16)3-4-10(11)14-9/h3-4,6,9,14H,1-2,7H2,(H,15,16).
What are the key properties of 3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 84626822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).