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

C11H10N2O3 — CID 84622763

IUPAC7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)Oc2cc(C#N)ccc21
InChIInChI=1S/C11H10N2O3/c1-13-6-10(11(14)15)16-9-4-7(5-12)2-3-8(9)13/h2-4,10H,6H2,1H3,(H,14,15)
InChIKeyAMELTPXNCHHHGB-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.84
Rot. Bonds1

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

7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 84622763) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID84622763
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)Oc2cc(C#N)ccc21
InChIInChI=1S/C11H10N2O3/c1-13-6-10(11(14)15)16-9-4-7(5-12)2-3-8(9)13/h2-4,10H,6H2,1H3,(H,14,15)
InChIKeyAMELTPXNCHHHGB-UHFFFAOYSA-N
XLogP0.84
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84621046
8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84622767
4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16792127
4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84620861
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
N-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 163392818
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 173096627
(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
CID 168751205
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
CID 118325379

Frequently Asked Questions

What is the IUPAC name of 7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 84622763) is 7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CN1CC(C(=O)O)Oc2cc(C#N)ccc21.
What is the InChIKey of 7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is AMELTPXNCHHHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-13-6-10(11(14)15)16-9-4-7(5-12)2-3-8(9)13/h2-4,10H,6H2,1H3,(H,14,15).
What are the key properties of 7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 84622763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).