pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate

C14H14N3O4- — CID 86647780

IUPACpyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate
SMILESCOc1cc(CN([O-])C(=O)OCc2cccnc2)ccn1
InChIInChI=1S/C14H14N3O4/c1-20-13-7-11(4-6-16-13)9-17(19)14(18)21-10-12-3-2-5-15-8-12/h2-8H,9-10H2,1H3/q-1
InChIKeyVBDBAQJXCIQAPZ-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.12
Rot. Bonds5

About pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate

pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate (PubChem CID 86647780) has the molecular formula C14H14N3O4- and a molecular weight of 288.28 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate
PubChem CID86647780
Molecular FormulaC14H14N3O4-
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Namepyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate
SMILESCOc1cc(CN([O-])C(=O)OCc2cccnc2)ccn1
InChIInChI=1S/C14H14N3O4/c1-20-13-7-11(4-6-16-13)9-17(19)14(18)21-10-12-3-2-5-15-8-12/h2-8H,9-10H2,1H3/q-1
InChIKeyVBDBAQJXCIQAPZ-UHFFFAOYSA-N
XLogP2.12
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate (CID 86647780) is pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate is COc1cc(CN([O-])C(=O)OCc2cccnc2)ccn1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate?
The InChIKey is VBDBAQJXCIQAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N3O4/c1-20-13-7-11(4-6-16-13)9-17(19)14(18)21-10-12-3-2-5-15-8-12/h2-8H,9-10H2,1H3/q-1.
What are the key properties of pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate?
pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate has a molecular weight of 288.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(2-methoxy-4-pyridinyl)methyl]-N-oxidocarbamate is sourced from PubChem (CID 86647780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).