isocyanatocyclotetradecaheptaene

C15H13NO — CID 123159954

IUPACisocyanatocyclotetradecaheptaene
SMILESO=C=Nc1ccccccccccccc1
InChIInChI=1S/C15H13NO/c17-14-16-15-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h1-13H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7-,10-8-,11-9+,12-10+,13-11+,15-12-,15-13+
InChIKeyAIBLREQSDMIYDY-LFGHUIENSA-N
MW223.28 g/mol
LogP3.90
Rot. Bonds1

About isocyanatocyclotetradecaheptaene

isocyanatocyclotetradecaheptaene (PubChem CID 123159954) has the molecular formula C15H13NO and a molecular weight of 223.28 g/mol. Its IUPAC name is isocyanatocyclotetradecaheptaene.

Molecular Properties

Compound Nameisocyanatocyclotetradecaheptaene
PubChem CID123159954
Molecular FormulaC15H13NO
Molecular Weight223.28 g/mol
Exact Mass223.10
IUPAC Nameisocyanatocyclotetradecaheptaene
SMILESO=C=Nc1ccccccccccccc1
InChIInChI=1S/C15H13NO/c17-14-16-15-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h1-13H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7-,10-8-,11-9+,12-10+,13-11+,15-12-,15-13+
InChIKeyAIBLREQSDMIYDY-LFGHUIENSA-N
XLogP3.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
Isocyanatobenzene;yttrium
CID 59873620
3-Isocyanatopenta-1,3-diene
CID 73734444
(3E)-3-isocyanato-6-methylhepta-1,3,5-triene
CID 88288464
(3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene
CID 88578460
(2E,4Z,6Z)-3-isocyanatoocta-2,4,6-triene
CID 88941487
(3Z,5E)-5-isocyanatohepta-3,5-dien-1-yne
CID 89207240
(3Z,5E)-5-isocyanatohepta-1,3,5-triene
CID 117756030

Frequently Asked Questions

What is the IUPAC name of isocyanatocyclotetradecaheptaene?
The IUPAC name of isocyanatocyclotetradecaheptaene (CID 123159954) is isocyanatocyclotetradecaheptaene.
What is the SMILES notation for isocyanatocyclotetradecaheptaene?
The canonical SMILES for isocyanatocyclotetradecaheptaene is O=C=Nc1ccccccccccccc1.
What is the InChIKey of isocyanatocyclotetradecaheptaene?
The InChIKey is AIBLREQSDMIYDY-LFGHUIENSA-N. The full InChI is InChI=1S/C15H13NO/c17-14-16-15-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h1-13H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7-,10-8-,11-9+,12-10+,13-11+,15-12-,15-13+.
What are the key properties of isocyanatocyclotetradecaheptaene?
isocyanatocyclotetradecaheptaene has a molecular weight of 223.28 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatocyclotetradecaheptaene is sourced from PubChem (CID 123159954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).