[2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone

C20H16N2O5 — CID 160595838

IUPAC[2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone
SMILESCOCOc1cccnc1-c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1
InChIInChI=1S/C20H16N2O5/c1-26-13-27-18-8-5-11-21-19(18)17-12-15(22(24)25)9-10-16(17)20(23)14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyPKUKCADKHPRRTO-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.87
Rot. Bonds7

About [2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone

[2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone (PubChem CID 160595838) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is [2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone
PubChem CID160595838
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name[2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone
SMILESCOCOc1cccnc1-c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1
InChIInChI=1S/C20H16N2O5/c1-26-13-27-18-8-5-11-21-19(18)17-12-15(22(24)25)9-10-16(17)20(23)14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyPKUKCADKHPRRTO-UHFFFAOYSA-N
XLogP3.87
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone?
The IUPAC name of [2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone (CID 160595838) is [2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone?
The canonical SMILES for [2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone is COCOc1cccnc1-c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1.
What is the InChIKey of [2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone?
The InChIKey is PKUKCADKHPRRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-26-13-27-18-8-5-11-21-19(18)17-12-15(22(24)25)9-10-16(17)20(23)14-6-3-2-4-7-14/h2-12H,13H2,1H3.
What are the key properties of [2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone?
[2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone has a molecular weight of 364.36 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 160595838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).