4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one

C16H15N3O5 — CID 57387138

IUPAC4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCn3c([N+](=O)[O-])cnc3C)ccc12
InChIInChI=1S/C16H15N3O5/c1-10-7-16(20)24-14-8-12(3-4-13(10)14)23-6-5-18-11(2)17-9-15(18)19(21)22/h3-4,7-9H,5-6H2,1-2H3
InChIKeyDZSMNKZDRKEEQX-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.59
Rot. Bonds5

About 4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one

4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one (PubChem CID 57387138) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one
PubChem CID57387138
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCn3c([N+](=O)[O-])cnc3C)ccc12
InChIInChI=1S/C16H15N3O5/c1-10-7-16(20)24-14-8-12(3-4-13(10)14)23-6-5-18-11(2)17-9-15(18)19(21)22/h3-4,7-9H,5-6H2,1-2H3
InChIKeyDZSMNKZDRKEEQX-UHFFFAOYSA-N
XLogP2.59
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one (CID 57387138) is 4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCCn3c([N+](=O)[O-])cnc3C)ccc12.
What is the InChIKey of 4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one?
The InChIKey is DZSMNKZDRKEEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-10-7-16(20)24-14-8-12(3-4-13(10)14)23-6-5-18-11(2)17-9-15(18)19(21)22/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one?
4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one has a molecular weight of 329.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]chromen-2-one is sourced from PubChem (CID 57387138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).