(4S)-4-isocyanato-3,4-dihydro-2H-chromene

C10H9NO2 — CID 95014453

IUPAC(4S)-4-isocyanato-3,4-dihydro-2H-chromene
SMILESO=C=N[C@H]1CCOc2ccccc21
InChIInChI=1S/C10H9NO2/c12-7-11-9-5-6-13-10-4-2-1-3-8(9)10/h1-4,9H,5-6H2/t9-/m0/s1
InChIKeyAXOVCCFEDUFHIU-VIFPVBQESA-N
MW175.19 g/mol
LogP1.85
Rot. Bonds1

About (4S)-4-isocyanato-3,4-dihydro-2H-chromene

(4S)-4-isocyanato-3,4-dihydro-2H-chromene (PubChem CID 95014453) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is (4S)-4-isocyanato-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(4S)-4-isocyanato-3,4-dihydro-2H-chromene
PubChem CID95014453
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name(4S)-4-isocyanato-3,4-dihydro-2H-chromene
SMILESO=C=N[C@H]1CCOc2ccccc21
InChIInChI=1S/C10H9NO2/c12-7-11-9-5-6-13-10-4-2-1-3-8(9)10/h1-4,9H,5-6H2/t9-/m0/s1
InChIKeyAXOVCCFEDUFHIU-VIFPVBQESA-N
XLogP1.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.85
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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Related Compounds

(4S)-4-isothiocyanato-3,4-dihydro-2H-chromene
CID 94413604
4-isocyanato-3,4-dihydro-2H-chromen-8-ol
CID 112709579
2-[(4S)-3,4-dihydro-2H-chromen-4-yl]guanidine
CID 94480482
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
(4R)-4-(iodomethyl)-3,4-dihydro-2H-chromene
CID 92908096
(4S)-3,4-dihydro-2H-chromene-4-carbonitrile
CID 51669858
3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one
CID 70394255
1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine
CID 13149080
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate
CID 63708672

Frequently Asked Questions

What is the IUPAC name of (4S)-4-isocyanato-3,4-dihydro-2H-chromene?
The IUPAC name of (4S)-4-isocyanato-3,4-dihydro-2H-chromene (CID 95014453) is (4S)-4-isocyanato-3,4-dihydro-2H-chromene.
What is the SMILES notation for (4S)-4-isocyanato-3,4-dihydro-2H-chromene?
The canonical SMILES for (4S)-4-isocyanato-3,4-dihydro-2H-chromene is O=C=N[C@H]1CCOc2ccccc21.
What is the InChIKey of (4S)-4-isocyanato-3,4-dihydro-2H-chromene?
The InChIKey is AXOVCCFEDUFHIU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9NO2/c12-7-11-9-5-6-13-10-4-2-1-3-8(9)10/h1-4,9H,5-6H2/t9-/m0/s1.
What are the key properties of (4S)-4-isocyanato-3,4-dihydro-2H-chromene?
(4S)-4-isocyanato-3,4-dihydro-2H-chromene has a molecular weight of 175.19 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-isocyanato-3,4-dihydro-2H-chromene is sourced from PubChem (CID 95014453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).