[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate

C16H16Cl2N4O5 — CID 23081175

IUPAC[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(O)(COC(=O)N1Cc2ccc(Cl)cc2C1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C16H16Cl2N4O5/c1-16(24,8-21-7-13(22(25)26)19-14(21)18)9-27-15(23)20-5-10-2-3-12(17)4-11(10)6-20/h2-4,7,24H,5-6,8-9H2,1H3
InChIKeyCJLFKXBBBBZKLX-UHFFFAOYSA-N
MW415.23 g/mol
LogP3.00
Rot. Bonds5

About [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate

[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 23081175) has the molecular formula C16H16Cl2N4O5 and a molecular weight of 415.23 g/mol. Its IUPAC name is [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
PubChem CID23081175
Molecular FormulaC16H16Cl2N4O5
Molecular Weight415.23 g/mol
Exact Mass414.05
IUPAC Name[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(O)(COC(=O)N1Cc2ccc(Cl)cc2C1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C16H16Cl2N4O5/c1-16(24,8-21-7-13(22(25)26)19-14(21)18)9-27-15(23)20-5-10-2-3-12(17)4-11(10)6-20/h2-4,7,24H,5-6,8-9H2,1H3
InChIKeyCJLFKXBBBBZKLX-UHFFFAOYSA-N
XLogP3.00
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate (CID 23081175) is [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate is CC(O)(COC(=O)N1Cc2ccc(Cl)cc2C1)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is CJLFKXBBBBZKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O5/c1-16(24,8-21-7-13(22(25)26)19-14(21)18)9-27-15(23)20-5-10-2-3-12(17)4-11(10)6-20/h2-4,7,24H,5-6,8-9H2,1H3.
What are the key properties of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 415.23 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 5-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 23081175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).