4-isocyanato-1,3-dihydroisochromene-4-carbonitrile

C11H8N2O2 — CID 107150442

IUPAC4-isocyanato-1,3-dihydroisochromene-4-carbonitrile
SMILESN#CC1(N=C=O)COCc2ccccc21
InChIInChI=1S/C11H8N2O2/c12-6-11(13-8-14)7-15-5-9-3-1-2-4-10(9)11/h1-4H,5,7H2
InChIKeyKGNOHQJKBSDCLK-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.27
Rot. Bonds1

About 4-isocyanato-1,3-dihydroisochromene-4-carbonitrile

4-isocyanato-1,3-dihydroisochromene-4-carbonitrile (PubChem CID 107150442) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 4-isocyanato-1,3-dihydroisochromene-4-carbonitrile.

Molecular Properties

Compound Name4-isocyanato-1,3-dihydroisochromene-4-carbonitrile
PubChem CID107150442
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name4-isocyanato-1,3-dihydroisochromene-4-carbonitrile
SMILESN#CC1(N=C=O)COCc2ccccc21
InChIInChI=1S/C11H8N2O2/c12-6-11(13-8-14)7-15-5-9-3-1-2-4-10(9)11/h1-4H,5,7H2
InChIKeyKGNOHQJKBSDCLK-UHFFFAOYSA-N
XLogP1.27
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-isocyanato-1,3-dihydroindene-2-carbonitrile
CID 82885486
spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile
CID 21437901
4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile
CID 107150380
5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile
CID 82884243
7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene
CID 18474449
2'-sulfanylidenespiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one
CID 107150443
N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine
CID 12706487
2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide
CID 122622134
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid
CID 107149818
4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
CID 156818845
4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid
CID 107149881

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1,3-dihydroisochromene-4-carbonitrile?
The IUPAC name of 4-isocyanato-1,3-dihydroisochromene-4-carbonitrile (CID 107150442) is 4-isocyanato-1,3-dihydroisochromene-4-carbonitrile.
What is the SMILES notation for 4-isocyanato-1,3-dihydroisochromene-4-carbonitrile?
The canonical SMILES for 4-isocyanato-1,3-dihydroisochromene-4-carbonitrile is N#CC1(N=C=O)COCc2ccccc21.
What is the InChIKey of 4-isocyanato-1,3-dihydroisochromene-4-carbonitrile?
The InChIKey is KGNOHQJKBSDCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c12-6-11(13-8-14)7-15-5-9-3-1-2-4-10(9)11/h1-4H,5,7H2.
What are the key properties of 4-isocyanato-1,3-dihydroisochromene-4-carbonitrile?
4-isocyanato-1,3-dihydroisochromene-4-carbonitrile has a molecular weight of 200.20 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1,3-dihydroisochromene-4-carbonitrile is sourced from PubChem (CID 107150442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).