4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene

C11H11NO3 — CID 83832693

IUPAC4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene
SMILESCOc1cccc2c1OCCC2N=C=O
InChIInChI=1S/C11H11NO3/c1-14-10-4-2-3-8-9(12-7-13)5-6-15-11(8)10/h2-4,9H,5-6H2,1H3
InChIKeyLXHCKRVYEMAPNJ-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.85
Rot. Bonds2

About 4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene

4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene (PubChem CID 83832693) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene
PubChem CID83832693
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene
SMILESCOc1cccc2c1OCCC2N=C=O
InChIInChI=1S/C11H11NO3/c1-14-10-4-2-3-8-9(12-7-13)5-6-15-11(8)10/h2-4,9H,5-6H2,1H3
InChIKeyLXHCKRVYEMAPNJ-UHFFFAOYSA-N
XLogP1.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene?
The IUPAC name of 4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene (CID 83832693) is 4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene is COc1cccc2c1OCCC2N=C=O.
What is the InChIKey of 4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene?
The InChIKey is LXHCKRVYEMAPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-14-10-4-2-3-8-9(12-7-13)5-6-15-11(8)10/h2-4,9H,5-6H2,1H3.
What are the key properties of 4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene?
4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene has a molecular weight of 205.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene is sourced from PubChem (CID 83832693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).