4-isocyanato-3,4-dihydro-2H-chromen-8-ol

C10H9NO3 — CID 112709579

IUPAC4-isocyanato-3,4-dihydro-2H-chromen-8-ol
SMILESO=C=NC1CCOc2c(O)cccc21
InChIInChI=1S/C10H9NO3/c12-6-11-8-4-5-14-10-7(8)2-1-3-9(10)13/h1-3,8,13H,4-5H2
InChIKeyWDYWCJFUPFQTAJ-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.55
Rot. Bonds1

About 4-isocyanato-3,4-dihydro-2H-chromen-8-ol

4-isocyanato-3,4-dihydro-2H-chromen-8-ol (PubChem CID 112709579) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-isocyanato-3,4-dihydro-2H-chromen-8-ol.

Molecular Properties

Compound Name4-isocyanato-3,4-dihydro-2H-chromen-8-ol
PubChem CID112709579
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name4-isocyanato-3,4-dihydro-2H-chromen-8-ol
SMILESO=C=NC1CCOc2c(O)cccc21
InChIInChI=1S/C10H9NO3/c12-6-11-8-4-5-14-10-7(8)2-1-3-9(10)13/h1-3,8,13H,4-5H2
InChIKeyWDYWCJFUPFQTAJ-UHFFFAOYSA-N
XLogP1.55
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.55
H-Bond Donors ≤ 51
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

4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene
CID 83832693
(4S)-4-isocyanato-3,4-dihydro-2H-chromene
CID 95014453
4-(ethylaminomethyl)-3,4-dihydro-2H-chromen-8-ol
CID 105460510
(4S)-4-isothiocyanato-3,4-dihydro-2H-chromene
CID 94413604
(4S)-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 15420539
(4aS,10bR)-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-b]pyridin-7-ol
CID 14151587
3-(methylamino)-2,3-dihydro-1-benzofuran-7-ol
CID 112546911
5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 112709876
2-[4-(aminomethyl)-3,4-dihydro-2H-chromen-8-yl]acetic acid
CID 19840598
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-hydroxybenzamide
CID 60572033
2-[(4S)-3,4-dihydro-2H-chromen-4-yl]guanidine
CID 94480482
(8-bromo-3,4-dihydro-2H-chromen-4-yl)methanamine
CID 82387181

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-3,4-dihydro-2H-chromen-8-ol?
The IUPAC name of 4-isocyanato-3,4-dihydro-2H-chromen-8-ol (CID 112709579) is 4-isocyanato-3,4-dihydro-2H-chromen-8-ol.
What is the SMILES notation for 4-isocyanato-3,4-dihydro-2H-chromen-8-ol?
The canonical SMILES for 4-isocyanato-3,4-dihydro-2H-chromen-8-ol is O=C=NC1CCOc2c(O)cccc21.
What is the InChIKey of 4-isocyanato-3,4-dihydro-2H-chromen-8-ol?
The InChIKey is WDYWCJFUPFQTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c12-6-11-8-4-5-14-10-7(8)2-1-3-9(10)13/h1-3,8,13H,4-5H2.
What are the key properties of 4-isocyanato-3,4-dihydro-2H-chromen-8-ol?
4-isocyanato-3,4-dihydro-2H-chromen-8-ol has a molecular weight of 191.19 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-3,4-dihydro-2H-chromen-8-ol is sourced from PubChem (CID 112709579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).