5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid

C12H10N2O4 — CID 117100107

IUPAC5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid
SMILESN#CCN1C(=O)CCOc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H10N2O4/c13-4-5-14-9-2-1-8(12(16)17)7-10(9)18-6-3-11(14)15/h1-2,7H,3,5-6H2,(H,16,17)
InChIKeyOXMPOKDUCDYOMD-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.02
Rot. Bonds2

About 5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid

5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid (PubChem CID 117100107) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid
PubChem CID117100107
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid
SMILESN#CCN1C(=O)CCOc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H10N2O4/c13-4-5-14-9-2-1-8(12(16)17)7-10(9)18-6-3-11(14)15/h1-2,7H,3,5-6H2,(H,16,17)
InChIKeyOXMPOKDUCDYOMD-UHFFFAOYSA-N
XLogP1.02
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile
CID 117099989
1-(cyanomethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid
CID 117031167
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338486
1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711347
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338795
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117031262
1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711268
2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
CID 117099633
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711329

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid?
The IUPAC name of 5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid (CID 117100107) is 5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid is N#CCN1C(=O)CCOc2cc(C(=O)O)ccc21.
What is the InChIKey of 5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid?
The InChIKey is OXMPOKDUCDYOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-4-5-14-9-2-1-8(12(16)17)7-10(9)18-6-3-11(14)15/h1-2,7H,3,5-6H2,(H,16,17).
What are the key properties of 5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid?
5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 117100107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).