2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole

C18H11N5O — CID 58076856

IUPAC2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole
SMILES[C-]#[N+]c1cccc(-c2nc3c(o2)CN(c2ncccc2[N+]#[C-])C3)c1
InChIInChI=1S/C18H11N5O/c1-19-13-6-3-5-12(9-13)18-22-15-10-23(11-16(15)24-18)17-14(20-2)7-4-8-21-17/h3-9H,10-11H2
InChIKeyBIOLTUOITCSBQE-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.36
Rot. Bonds2

About 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole

2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole (PubChem CID 58076856) has the molecular formula C18H11N5O and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole.

Molecular Properties

Compound Name2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole
PubChem CID58076856
Molecular FormulaC18H11N5O
Molecular Weight313.32 g/mol
Exact Mass313.10
IUPAC Name2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole
SMILES[C-]#[N+]c1cccc(-c2nc3c(o2)CN(c2ncccc2[N+]#[C-])C3)c1
InChIInChI=1S/C18H11N5O/c1-19-13-6-3-5-12(9-13)18-22-15-10-23(11-16(15)24-18)17-14(20-2)7-4-8-21-17/h3-9H,10-11H2
InChIKeyBIOLTUOITCSBQE-UHFFFAOYSA-N
XLogP4.36
TPSA50.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?
The IUPAC name of 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole (CID 58076856) is 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole.
What is the SMILES notation for 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?
The canonical SMILES for 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole is [C-]#[N+]c1cccc(-c2nc3c(o2)CN(c2ncccc2[N+]#[C-])C3)c1.
What is the InChIKey of 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?
The InChIKey is BIOLTUOITCSBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O/c1-19-13-6-3-5-12(9-13)18-22-15-10-23(11-16(15)24-18)17-14(20-2)7-4-8-21-17/h3-9H,10-11H2.
What are the key properties of 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole?
2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole has a molecular weight of 313.32 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanophenyl)-5-(3-isocyano-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole is sourced from PubChem (CID 58076856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).