2,5-diisocyanato-5-phenylcyclohexa-1,3-diene

C14H10N2O2 — CID 22163030

IUPAC2,5-diisocyanato-5-phenylcyclohexa-1,3-diene
SMILESO=C=NC1=CCC(N=C=O)(c2ccccc2)C=C1
InChIInChI=1S/C14H10N2O2/c17-10-15-13-6-8-14(9-7-13,16-11-18)12-4-2-1-3-5-12/h1-8H,9H2
InChIKeyZJOXJGJMRBZWDO-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.40
Rot. Bonds3

About 2,5-diisocyanato-5-phenylcyclohexa-1,3-diene

2,5-diisocyanato-5-phenylcyclohexa-1,3-diene (PubChem CID 22163030) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2,5-diisocyanato-5-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-diisocyanato-5-phenylcyclohexa-1,3-diene
PubChem CID22163030
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name2,5-diisocyanato-5-phenylcyclohexa-1,3-diene
SMILESO=C=NC1=CCC(N=C=O)(c2ccccc2)C=C1
InChIInChI=1S/C14H10N2O2/c17-10-15-13-6-8-14(9-7-13,16-11-18)12-4-2-1-3-5-12/h1-8H,9H2
InChIKeyZJOXJGJMRBZWDO-UHFFFAOYSA-N
XLogP2.40
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene
CID 88701890
4-isocyanato-4-phenylpiperidine
CID 20683927
5-chloro-5-ethoxy-2-isocyanatocyclohexa-1,3-diene
CID 154002776
(2,2-diisocyanato-1-phenylcyclohexyl)benzene
CID 139830038
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
benzene;1,2-diisocyanatobenzene
CID 159551146
(15N)isocyanatobenzene
CID 71309417
5,5-diisocyanato-2-methylcyclohexa-1,3-diene
CID 87530609
2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione
CID 19812645
isocyanatobenzene;methylsulfanylmethane
CID 160823908
4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
2-isocyanatocycloocta-1,3-dien-6-yne
CID 174045722

Frequently Asked Questions

What is the IUPAC name of 2,5-diisocyanato-5-phenylcyclohexa-1,3-diene?
The IUPAC name of 2,5-diisocyanato-5-phenylcyclohexa-1,3-diene (CID 22163030) is 2,5-diisocyanato-5-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 2,5-diisocyanato-5-phenylcyclohexa-1,3-diene?
The canonical SMILES for 2,5-diisocyanato-5-phenylcyclohexa-1,3-diene is O=C=NC1=CCC(N=C=O)(c2ccccc2)C=C1.
What is the InChIKey of 2,5-diisocyanato-5-phenylcyclohexa-1,3-diene?
The InChIKey is ZJOXJGJMRBZWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c17-10-15-13-6-8-14(9-7-13,16-11-18)12-4-2-1-3-5-12/h1-8H,9H2.
What are the key properties of 2,5-diisocyanato-5-phenylcyclohexa-1,3-diene?
2,5-diisocyanato-5-phenylcyclohexa-1,3-diene has a molecular weight of 238.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diisocyanato-5-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 22163030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).