2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate

C16H12BrN3O6 — CID 5299072

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C16H12BrN3O6/c1-9-18-8-14(20(23)24)19(9)4-5-25-15(21)12-7-10-6-11(17)2-3-13(10)26-16(12)22/h2-3,6-8H,4-5H2,1H3
InChIKeyWKFIGQQEUIDESL-UHFFFAOYSA-N
MW422.19 g/mol
LogP2.83
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate (PubChem CID 5299072) has the molecular formula C16H12BrN3O6 and a molecular weight of 422.19 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate
PubChem CID5299072
Molecular FormulaC16H12BrN3O6
Molecular Weight422.19 g/mol
Exact Mass420.99
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C16H12BrN3O6/c1-9-18-8-14(20(23)24)19(9)4-5-25-15(21)12-7-10-6-11(17)2-3-13(10)26-16(12)22/h2-3,6-8H,4-5H2,1H3
InChIKeyWKFIGQQEUIDESL-UHFFFAOYSA-N
XLogP2.83
TPSA117.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.19
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate (CID 5299072) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate?
The InChIKey is WKFIGQQEUIDESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O6/c1-9-18-8-14(20(23)24)19(9)4-5-25-15(21)12-7-10-6-11(17)2-3-13(10)26-16(12)22/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate has a molecular weight of 422.19 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 5299072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).