methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate

C13H16N2O5 — CID 138466067

IUPACmethyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate
SMILESCOC(=O)c1ccc(NC[C@@H]2COCCO2)c(N=O)c1
InChIInChI=1S/C13H16N2O5/c1-18-13(16)9-2-3-11(12(6-9)15-17)14-7-10-8-19-4-5-20-10/h2-3,6,10,14H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyRDUMGCBKGQDIKW-SNVBAGLBSA-N
MW280.28 g/mol
LogP1.70
Rot. Bonds5

About methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate

methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate (PubChem CID 138466067) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate
PubChem CID138466067
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate
SMILESCOC(=O)c1ccc(NC[C@@H]2COCCO2)c(N=O)c1
InChIInChI=1S/C13H16N2O5/c1-18-13(16)9-2-3-11(12(6-9)15-17)14-7-10-8-19-4-5-20-10/h2-3,6,10,14H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyRDUMGCBKGQDIKW-SNVBAGLBSA-N
XLogP1.70
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate?
The IUPAC name of methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate (CID 138466067) is methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate.
What is the SMILES notation for methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate?
The canonical SMILES for methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate is COC(=O)c1ccc(NC[C@@H]2COCCO2)c(N=O)c1.
What is the InChIKey of methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate?
The InChIKey is RDUMGCBKGQDIKW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-18-13(16)9-2-3-11(12(6-9)15-17)14-7-10-8-19-4-5-20-10/h2-3,6,10,14H,4-5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate?
methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate has a molecular weight of 280.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate is sourced from PubChem (CID 138466067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).