(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C28H34ClN5O4 — CID 22983659

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C28H34ClN5O4/c1-15-11-17(27(2,3)4)23(18(12-15)28(5,6)7)38-26(35)22-20(30-8)14-33-25(22)31-24(32-33)16-9-10-19(29)21(13-16)34(36)37/h9-10,13-15,17-18,23H,11-12H2,1-7H3,(H,31,32)
InChIKeyFCEOTBIANQXQOI-UHFFFAOYSA-N
MW540.06 g/mol
LogP7.72
Rot. Bonds4

About (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 22983659) has the molecular formula C28H34ClN5O4 and a molecular weight of 540.06 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID22983659
Molecular FormulaC28H34ClN5O4
Molecular Weight540.06 g/mol
Exact Mass539.23
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C28H34ClN5O4/c1-15-11-17(27(2,3)4)23(18(12-15)28(5,6)7)38-26(35)22-20(30-8)14-33-25(22)31-24(32-33)16-9-10-19(29)21(13-16)34(36)37/h9-10,13-15,17-18,23H,11-12H2,1-7H3,(H,31,32)
InChIKeyFCEOTBIANQXQOI-UHFFFAOYSA-N
XLogP7.72
TPSA106.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 22983659) is (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is FCEOTBIANQXQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O4/c1-15-11-17(27(2,3)4)23(18(12-15)28(5,6)7)38-26(35)22-20(30-8)14-33-25(22)31-24(32-33)16-9-10-19(29)21(13-16)34(36)37/h9-10,13-15,17-18,23H,11-12H2,1-7H3,(H,31,32).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 540.06 g/mol, XLogP of 7.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-chloro-3-nitrophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 22983659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).