2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate

C16H11Cl2N3O6 — CID 6493434

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C16H11Cl2N3O6/c1-8-19-7-13(21(24)25)20(8)2-3-26-15(22)11-5-9-4-10(17)6-12(18)14(9)27-16(11)23/h4-7H,2-3H2,1H3
InChIKeyHUKZJIBSBGWYDY-UHFFFAOYSA-N
MW412.19 g/mol
LogP3.37
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate (PubChem CID 6493434) has the molecular formula C16H11Cl2N3O6 and a molecular weight of 412.19 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate
PubChem CID6493434
Molecular FormulaC16H11Cl2N3O6
Molecular Weight412.19 g/mol
Exact Mass411.00
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C16H11Cl2N3O6/c1-8-19-7-13(21(24)25)20(8)2-3-26-15(22)11-5-9-4-10(17)6-12(18)14(9)27-16(11)23/h4-7H,2-3H2,1H3
InChIKeyHUKZJIBSBGWYDY-UHFFFAOYSA-N
XLogP3.37
TPSA117.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.19
LogP ≤ 53.37
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 6,8-dichloro-2-oxochromene-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate (CID 6493434) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate?
The InChIKey is HUKZJIBSBGWYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O6/c1-8-19-7-13(21(24)25)20(8)2-3-26-15(22)11-5-9-4-10(17)6-12(18)14(9)27-16(11)23/h4-7H,2-3H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate has a molecular weight of 412.19 g/mol, XLogP of 3.37, 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 6,8-dichloro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 6493434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).