2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one

C10H8IN3O4 — CID 89369397

IUPAC2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccn2c(=O)c([N+](=O)[O-])c(CI)nc12
InChIInChI=1S/C10H8IN3O4/c1-18-7-3-2-4-13-9(7)12-6(5-11)8(10(13)15)14(16)17/h2-4H,5H2,1H3
InChIKeyJUJKKOKDCCROMF-UHFFFAOYSA-N
MW361.10 g/mol
LogP1.55
Rot. Bonds3

About 2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one

2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 89369397) has the molecular formula C10H8IN3O4 and a molecular weight of 361.10 g/mol. Its IUPAC name is 2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID89369397
Molecular FormulaC10H8IN3O4
Molecular Weight361.10 g/mol
Exact Mass360.96
IUPAC Name2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccn2c(=O)c([N+](=O)[O-])c(CI)nc12
InChIInChI=1S/C10H8IN3O4/c1-18-7-3-2-4-13-9(7)12-6(5-11)8(10(13)15)14(16)17/h2-4H,5H2,1H3
InChIKeyJUJKKOKDCCROMF-UHFFFAOYSA-N
XLogP1.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.10
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 89369397) is 2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one is COc1cccn2c(=O)c([N+](=O)[O-])c(CI)nc12.
What is the InChIKey of 2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JUJKKOKDCCROMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O4/c1-18-7-3-2-4-13-9(7)12-6(5-11)8(10(13)15)14(16)17/h2-4H,5H2,1H3.
What are the key properties of 2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 361.10 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 89369397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).