2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine

C18H18N2O5 — CID 18987755

IUPAC2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine
SMILESCOC(OC)C1(C)C=C(c2ccccn2)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C18H18N2O5/c1-18(17(23-2)24-3)11-14(15-6-4-5-9-19-15)13-10-12(20(21)22)7-8-16(13)25-18/h4-11,17H,1-3H3
InChIKeySSEKZEPZJOCUDD-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.19
Rot. Bonds5

About 2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine

2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine (PubChem CID 18987755) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine.

Molecular Properties

Compound Name2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine
PubChem CID18987755
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine
SMILESCOC(OC)C1(C)C=C(c2ccccn2)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C18H18N2O5/c1-18(17(23-2)24-3)11-14(15-6-4-5-9-19-15)13-10-12(20(21)22)7-8-16(13)25-18/h4-11,17H,1-3H3
InChIKeySSEKZEPZJOCUDD-UHFFFAOYSA-N
XLogP3.19
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.19
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-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine?
The IUPAC name of 2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine (CID 18987755) is 2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine.
What is the SMILES notation for 2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine?
The canonical SMILES for 2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine is COC(OC)C1(C)C=C(c2ccccn2)c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine?
The InChIKey is SSEKZEPZJOCUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-18(17(23-2)24-3)11-14(15-6-4-5-9-19-15)13-10-12(20(21)22)7-8-16(13)25-18/h4-11,17H,1-3H3.
What are the key properties of 2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine?
2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine has a molecular weight of 342.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine is sourced from PubChem (CID 18987755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).