7-chloro-3-isocyanato-3,4-dihydro-2H-chromene

C10H8ClNO2 — CID 115026637

IUPAC7-chloro-3-isocyanato-3,4-dihydro-2H-chromene
SMILESO=C=NC1COc2cc(Cl)ccc2C1
InChIInChI=1S/C10H8ClNO2/c11-8-2-1-7-3-9(12-6-13)5-14-10(7)4-8/h1-2,4,9H,3,5H2
InChIKeyVYQPFEQCNWGASS-UHFFFAOYSA-N
MW209.63 g/mol
LogP1.98
Rot. Bonds1

About 7-chloro-3-isocyanato-3,4-dihydro-2H-chromene

7-chloro-3-isocyanato-3,4-dihydro-2H-chromene (PubChem CID 115026637) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 7-chloro-3-isocyanato-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name7-chloro-3-isocyanato-3,4-dihydro-2H-chromene
PubChem CID115026637
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name7-chloro-3-isocyanato-3,4-dihydro-2H-chromene
SMILESO=C=NC1COc2cc(Cl)ccc2C1
InChIInChI=1S/C10H8ClNO2/c11-8-2-1-7-3-9(12-6-13)5-14-10(7)4-8/h1-2,4,9H,3,5H2
InChIKeyVYQPFEQCNWGASS-UHFFFAOYSA-N
XLogP1.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-isocyanato-3,4-dihydro-2H-chromene?
The IUPAC name of 7-chloro-3-isocyanato-3,4-dihydro-2H-chromene (CID 115026637) is 7-chloro-3-isocyanato-3,4-dihydro-2H-chromene.
What is the SMILES notation for 7-chloro-3-isocyanato-3,4-dihydro-2H-chromene?
The canonical SMILES for 7-chloro-3-isocyanato-3,4-dihydro-2H-chromene is O=C=NC1COc2cc(Cl)ccc2C1.
What is the InChIKey of 7-chloro-3-isocyanato-3,4-dihydro-2H-chromene?
The InChIKey is VYQPFEQCNWGASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c11-8-2-1-7-3-9(12-6-13)5-14-10(7)4-8/h1-2,4,9H,3,5H2.
What are the key properties of 7-chloro-3-isocyanato-3,4-dihydro-2H-chromene?
7-chloro-3-isocyanato-3,4-dihydro-2H-chromene has a molecular weight of 209.63 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-isocyanato-3,4-dihydro-2H-chromene is sourced from PubChem (CID 115026637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).