2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

C12H12N2O3 — CID 84626835

IUPAC2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
SMILESCC1Nc2ccc(C#N)cc2OC1CC(=O)O
InChIInChI=1S/C12H12N2O3/c1-7-10(5-12(15)16)17-11-4-8(6-13)2-3-9(11)14-7/h2-4,7,10,14H,5H2,1H3,(H,15,16)
InChIKeyLVXQAJQDRFFTQK-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.59
Rot. Bonds2

About 2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid (PubChem CID 84626835) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
PubChem CID84626835
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
SMILESCC1Nc2ccc(C#N)cc2OC1CC(=O)O
InChIInChI=1S/C12H12N2O3/c1-7-10(5-12(15)16)17-11-4-8(6-13)2-3-9(11)14-7/h2-4,7,10,14H,5H2,1H3,(H,15,16)
InChIKeyLVXQAJQDRFFTQK-UHFFFAOYSA-N
XLogP1.59
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
CID 84619990
2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 84639220
2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 84619986
2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid
CID 84626498
2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile
CID 84619869
3,3-dimethyl-2-oxo-1H-indole-5-carbonitrile
CID 82490767
3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 84628313
2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 57099117
4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 67574974
2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 19697981
7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84622763
2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid
CID 61371884

Frequently Asked Questions

What is the IUPAC name of 2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The IUPAC name of 2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid (CID 84626835) is 2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid.
What is the SMILES notation for 2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The canonical SMILES for 2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid is CC1Nc2ccc(C#N)cc2OC1CC(=O)O.
What is the InChIKey of 2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The InChIKey is LVXQAJQDRFFTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-10(5-12(15)16)17-11-4-8(6-13)2-3-9(11)14-7/h2-4,7,10,14H,5H2,1H3,(H,15,16).
What are the key properties of 2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid has a molecular weight of 232.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid is sourced from PubChem (CID 84626835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).