2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate

C11H13N2O5- — CID 54708340

IUPAC2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate
SMILESCC1(C)OCCCn2c1nc(C(=O)O)c([O-])c2=O
InChIInChI=1S/C11H14N2O5/c1-11(2)10-12-6(9(16)17)7(14)8(15)13(10)4-3-5-18-11/h14H,3-5H2,1-2H3,(H,16,17)/p-1
InChIKeyDJZJQQYVEIZYRJ-UHFFFAOYSA-M
MW253.23 g/mol
LogP-0.33
Rot. Bonds1

About 2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate

2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate (PubChem CID 54708340) has the molecular formula C11H13N2O5- and a molecular weight of 253.23 g/mol. Its IUPAC name is 2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate.

Molecular Properties

Compound Name2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate
PubChem CID54708340
Molecular FormulaC11H13N2O5-
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate
SMILESCC1(C)OCCCn2c1nc(C(=O)O)c([O-])c2=O
InChIInChI=1S/C11H14N2O5/c1-11(2)10-12-6(9(16)17)7(14)8(15)13(10)4-3-5-18-11/h14H,3-5H2,1-2H3,(H,16,17)/p-1
InChIKeyDJZJQQYVEIZYRJ-UHFFFAOYSA-M
XLogP-0.33
TPSA104.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate?
The IUPAC name of 2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate (CID 54708340) is 2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate.
What is the SMILES notation for 2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate?
The canonical SMILES for 2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate is CC1(C)OCCCn2c1nc(C(=O)O)c([O-])c2=O.
What is the InChIKey of 2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate?
The InChIKey is DJZJQQYVEIZYRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N2O5/c1-11(2)10-12-6(9(16)17)7(14)8(15)13(10)4-3-5-18-11/h14H,3-5H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate?
2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate has a molecular weight of 253.23 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepin-3-olate is sourced from PubChem (CID 54708340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).