(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C28H30Cl2N4O5 — CID 18339605

IUPAC(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(CC)CC2C)c2nc(C(C)(C)C=O)[nH]n2c1OC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H30Cl2N4O5/c1-7-16-11-14(2)22(15(3)12-16)38-26(37)20-21(31-6)24(34-23(20)32-27(33-34)28(4,5)13-35)39-25(36)19-17(29)9-8-10-18(19)30/h8-10,13-16,22H,7,11-12H2,1-5H3,(H,32,33)
InChIKeyAXCRPHFXZUPVDO-UHFFFAOYSA-N
MW573.48 g/mol
LogP6.83
Rot. Bonds7

About (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 18339605) has the molecular formula C28H30Cl2N4O5 and a molecular weight of 573.48 g/mol. Its IUPAC name is (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID18339605
Molecular FormulaC28H30Cl2N4O5
Molecular Weight573.48 g/mol
Exact Mass572.16
IUPAC Name(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(CC)CC2C)c2nc(C(C)(C)C=O)[nH]n2c1OC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H30Cl2N4O5/c1-7-16-11-14(2)22(15(3)12-16)38-26(37)20-21(31-6)24(34-23(20)32-27(33-34)28(4,5)13-35)39-25(36)19-17(29)9-8-10-18(19)30/h8-10,13-16,22H,7,11-12H2,1-5H3,(H,32,33)
InChIKeyAXCRPHFXZUPVDO-UHFFFAOYSA-N
XLogP6.83
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 18339605) is (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(CC)CC2C)c2nc(C(C)(C)C=O)[nH]n2c1OC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is AXCRPHFXZUPVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O5/c1-7-16-11-14(2)22(15(3)12-16)38-26(37)20-21(31-6)24(34-23(20)32-27(33-34)28(4,5)13-35)39-25(36)19-17(29)9-8-10-18(19)30/h8-10,13-16,22H,7,11-12H2,1-5H3,(H,32,33).
What are the key properties of (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 573.48 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,6-dimethylcyclohexyl) 5-(2,6-dichlorobenzoyl)oxy-6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 18339605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).