[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C19H20Cl2N4O5 — CID 23081110

IUPAC[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(O)(COC(=O)N1CC=C(c2ccc(Cl)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C19H20Cl2N4O5/c1-19(27,11-24-10-16(25(28)29)22-17(24)21)12-30-18(26)23-8-6-14(7-9-23)13-2-4-15(20)5-3-13/h2-6,10,27H,7-9,11-12H2,1H3
InChIKeyQSJSWRAQGCKVQS-UHFFFAOYSA-N
MW455.30 g/mol
LogP3.78
Rot. Bonds6

About [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 23081110) has the molecular formula C19H20Cl2N4O5 and a molecular weight of 455.30 g/mol. Its IUPAC name is [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID23081110
Molecular FormulaC19H20Cl2N4O5
Molecular Weight455.30 g/mol
Exact Mass454.08
IUPAC Name[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(O)(COC(=O)N1CC=C(c2ccc(Cl)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C19H20Cl2N4O5/c1-19(27,11-24-10-16(25(28)29)22-17(24)21)12-30-18(26)23-8-6-14(7-9-23)13-2-4-15(20)5-3-13/h2-6,10,27H,7-9,11-12H2,1H3
InChIKeyQSJSWRAQGCKVQS-UHFFFAOYSA-N
XLogP3.78
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 53.78
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] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 23081110) is [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(O)(COC(=O)N1CC=C(c2ccc(Cl)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QSJSWRAQGCKVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O5/c1-19(27,11-24-10-16(25(28)29)22-17(24)21)12-30-18(26)23-8-6-14(7-9-23)13-2-4-15(20)5-3-13/h2-6,10,27H,7-9,11-12H2,1H3.
What are the key properties of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 455.30 g/mol, XLogP of 3.78, 6 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] 4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 23081110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).