2-isocyanato-3-(4-nitrophenyl)oxirane

C9H6N2O4 — CID 134895347

IUPAC2-isocyanato-3-(4-nitrophenyl)oxirane
SMILESO=C=NC1OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6N2O4/c12-5-10-9-8(15-9)6-1-3-7(4-2-6)11(13)14/h1-4,8-9H
InChIKeyXTGAGXSWTQDOAJ-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.33
Rot. Bonds3

About 2-isocyanato-3-(4-nitrophenyl)oxirane

2-isocyanato-3-(4-nitrophenyl)oxirane (PubChem CID 134895347) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 2-isocyanato-3-(4-nitrophenyl)oxirane.

Molecular Properties

Compound Name2-isocyanato-3-(4-nitrophenyl)oxirane
PubChem CID134895347
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name2-isocyanato-3-(4-nitrophenyl)oxirane
SMILESO=C=NC1OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6N2O4/c12-5-10-9-8(15-9)6-1-3-7(4-2-6)11(13)14/h1-4,8-9H
InChIKeyXTGAGXSWTQDOAJ-UHFFFAOYSA-N
XLogP1.33
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(2R,3S)-2-ethenyl-3-(4-nitrophenyl)oxirane
CID 15358071
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
(E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one
CID 15587742
trimethyl-[(E)-2-[(2R,3R)-3-(4-nitrophenyl)oxiran-2-yl]ethenyl]silane
CID 101241776
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
carbon dioxide;nitrobenzene
CID 163592574
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 670521
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-(4-nitrophenyl)oxirane?
The IUPAC name of 2-isocyanato-3-(4-nitrophenyl)oxirane (CID 134895347) is 2-isocyanato-3-(4-nitrophenyl)oxirane.
What is the SMILES notation for 2-isocyanato-3-(4-nitrophenyl)oxirane?
The canonical SMILES for 2-isocyanato-3-(4-nitrophenyl)oxirane is O=C=NC1OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-isocyanato-3-(4-nitrophenyl)oxirane?
The InChIKey is XTGAGXSWTQDOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c12-5-10-9-8(15-9)6-1-3-7(4-2-6)11(13)14/h1-4,8-9H.
What are the key properties of 2-isocyanato-3-(4-nitrophenyl)oxirane?
2-isocyanato-3-(4-nitrophenyl)oxirane has a molecular weight of 206.16 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-(4-nitrophenyl)oxirane is sourced from PubChem (CID 134895347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).