2-isocyanato-4H-chromene

C10H7NO2 — CID 23371908

IUPAC2-isocyanato-4H-chromene
SMILESO=C=NC1=CCc2ccccc2O1
InChIInChI=1S/C10H7NO2/c12-7-11-10-6-5-8-3-1-2-4-9(8)13-10/h1-4,6H,5H2
InChIKeyRILAIMJNFIVQOZ-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.80
Rot. Bonds1

About 2-isocyanato-4H-chromene

2-isocyanato-4H-chromene (PubChem CID 23371908) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-isocyanato-4H-chromene.

Molecular Properties

Compound Name2-isocyanato-4H-chromene
PubChem CID23371908
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name2-isocyanato-4H-chromene
SMILESO=C=NC1=CCc2ccccc2O1
InChIInChI=1S/C10H7NO2/c12-7-11-10-6-5-8-3-1-2-4-9(8)13-10/h1-4,6H,5H2
InChIKeyRILAIMJNFIVQOZ-UHFFFAOYSA-N
XLogP1.80
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.80
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'}

Analyze 2-isocyanato-4H-chromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4H-chromene?
The IUPAC name of 2-isocyanato-4H-chromene (CID 23371908) is 2-isocyanato-4H-chromene.
What is the SMILES notation for 2-isocyanato-4H-chromene?
The canonical SMILES for 2-isocyanato-4H-chromene is O=C=NC1=CCc2ccccc2O1.
What is the InChIKey of 2-isocyanato-4H-chromene?
The InChIKey is RILAIMJNFIVQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c12-7-11-10-6-5-8-3-1-2-4-9(8)13-10/h1-4,6H,5H2.
What are the key properties of 2-isocyanato-4H-chromene?
2-isocyanato-4H-chromene has a molecular weight of 173.17 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4H-chromene is sourced from PubChem (CID 23371908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).