2-(4-isocyanatophenyl)-3H-isoindol-1-one

C15H10N2O2 — CID 169353440

IUPAC2-(4-isocyanatophenyl)-3H-isoindol-1-one
SMILESO=C=Nc1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C15H10N2O2/c18-10-16-12-5-7-13(8-6-12)17-9-11-3-1-2-4-14(11)15(17)19/h1-8H,9H2
InChIKeyFVHQYPZBOYXLMN-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.81
Rot. Bonds2

About 2-(4-isocyanatophenyl)-3H-isoindol-1-one

2-(4-isocyanatophenyl)-3H-isoindol-1-one (PubChem CID 169353440) has the molecular formula C15H10N2O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-(4-isocyanatophenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-isocyanatophenyl)-3H-isoindol-1-one
PubChem CID169353440
Molecular FormulaC15H10N2O2
Molecular Weight250.26 g/mol
Exact Mass250.07
IUPAC Name2-(4-isocyanatophenyl)-3H-isoindol-1-one
SMILESO=C=Nc1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C15H10N2O2/c18-10-16-12-5-7-13(8-6-12)17-9-11-3-1-2-4-14(11)15(17)19/h1-8H,9H2
InChIKeyFVHQYPZBOYXLMN-UHFFFAOYSA-N
XLogP2.81
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione
CID 168517450
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
2-[4-(3-oxo-1H-isoindol-2-yl)phenoxy]propanoic acid
CID 71339265
N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]methyl]acetamide
CID 56624959
2-[3-(dimethylamino)-4-methoxyphenyl]-3H-isoindol-1-one
CID 25267017
2-isocyanato-9H-fluorene
CID 4118622
2-(1-methylindol-5-yl)-3H-isoindol-1-one
CID 59543218
sodium 3-methyl-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]oxirane-2-carboxylate
CID 88810384
2-(5-chlorothiophen-2-yl)sulfonyl-N'-[4-(3-oxo-1H-isoindol-2-yl)phenyl]ethanimidamide
CID 58417934
4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328731
N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]thiophene-2-carboxamide
CID 54858187
1-(4-isocyanatophenyl)piperazin-2-one
CID 169355004

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanatophenyl)-3H-isoindol-1-one?
The IUPAC name of 2-(4-isocyanatophenyl)-3H-isoindol-1-one (CID 169353440) is 2-(4-isocyanatophenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-isocyanatophenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-isocyanatophenyl)-3H-isoindol-1-one is O=C=Nc1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-isocyanatophenyl)-3H-isoindol-1-one?
The InChIKey is FVHQYPZBOYXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2/c18-10-16-12-5-7-13(8-6-12)17-9-11-3-1-2-4-14(11)15(17)19/h1-8H,9H2.
What are the key properties of 2-(4-isocyanatophenyl)-3H-isoindol-1-one?
2-(4-isocyanatophenyl)-3H-isoindol-1-one has a molecular weight of 250.26 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanatophenyl)-3H-isoindol-1-one is sourced from PubChem (CID 169353440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).