isocyanatobenzene;yttrium

C7H4NOY- — CID 59873620

IUPACisocyanatobenzene;yttrium
SMILESO=C=Nc1cc[c-]cc1.[Y]
InChIInChI=1S/C7H4NO.Y/c9-6-8-7-4-2-1-3-5-7;/h2-5H;/q-1;
InChIKeyCOCNSIHINPGKOY-UHFFFAOYSA-N
MW207.02 g/mol
LogP1.45
Rot. Bonds1

About isocyanatobenzene;yttrium

isocyanatobenzene;yttrium (PubChem CID 59873620) has the molecular formula C7H4NOY- and a molecular weight of 207.02 g/mol. Its IUPAC name is isocyanatobenzene;yttrium.

Molecular Properties

Compound Nameisocyanatobenzene;yttrium
PubChem CID59873620
Molecular FormulaC7H4NOY-
Molecular Weight207.02 g/mol
Exact Mass206.94
IUPAC Nameisocyanatobenzene;yttrium
SMILESO=C=Nc1cc[c-]cc1.[Y]
InChIInChI=1S/C7H4NO.Y/c9-6-8-7-4-2-1-3-5-7;/h2-5H;/q-1;
InChIKeyCOCNSIHINPGKOY-UHFFFAOYSA-N
XLogP1.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene
CID 134331499
2-Isocyanatobuta-1,3-diene
CID 15688719
2-Lithiophenylisocyanate
CID 129860987
(3E)-3-isocyanatopenta-1,3-diene
CID 21026446
Isocyanatobenzene;rubidium(1+)
CID 57742395
3-Isocyanatopenta-1,3-diene
CID 73734444
(2E,4Z,6Z)-3-isocyanatoocta-2,4,6-triene
CID 88941487
(3Z,5E)-5-isocyanatohepta-1,3,5-triene
CID 117756030
(3E,5Z)-4-isocyanatohepta-1,3,5-triene
CID 117766449
Isocyanatocyclotetradecaheptaene
CID 123159954
Isocyanatocyclododecahexaene
CID 123853277
2-Isocyanatohexa-2,4-diene
CID 124021819

Frequently Asked Questions

What is the IUPAC name of isocyanatobenzene;yttrium?
The IUPAC name of isocyanatobenzene;yttrium (CID 59873620) is isocyanatobenzene;yttrium.
What is the SMILES notation for isocyanatobenzene;yttrium?
The canonical SMILES for isocyanatobenzene;yttrium is O=C=Nc1cc[c-]cc1.[Y].
What is the InChIKey of isocyanatobenzene;yttrium?
The InChIKey is COCNSIHINPGKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4NO.Y/c9-6-8-7-4-2-1-3-5-7;/h2-5H;/q-1;.
What are the key properties of isocyanatobenzene;yttrium?
isocyanatobenzene;yttrium has a molecular weight of 207.02 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatobenzene;yttrium is sourced from PubChem (CID 59873620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).