3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron

C9H7N2O2+ — CID 174406106

IUPAC3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron
SMILESC=C1C=CC(N=C=O)(N=C=O)C=C1.[H+]
InChIInChI=1S/C9H6N2O2/c1-8-2-4-9(5-3-8,10-6-12)11-7-13/h2-5H,1H2/p+1
InChIKeyTVHSVQOCASDEIZ-UHFFFAOYSA-O
MW175.17 g/mol
LogP1.15
Rot. Bonds2

About 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron

3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron (PubChem CID 174406106) has the molecular formula C9H7N2O2+ and a molecular weight of 175.17 g/mol. Its IUPAC name is 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron.

Molecular Properties

Compound Name3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron
PubChem CID174406106
Molecular FormulaC9H7N2O2+
Molecular Weight175.17 g/mol
Exact Mass175.05
IUPAC Name3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron
SMILESC=C1C=CC(N=C=O)(N=C=O)C=C1.[H+]
InChIInChI=1S/C9H6N2O2/c1-8-2-4-9(5-3-8,10-6-12)11-7-13/h2-5H,1H2/p+1
InChIKeyTVHSVQOCASDEIZ-UHFFFAOYSA-O
XLogP1.15
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron?
The IUPAC name of 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron (CID 174406106) is 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron.
What is the SMILES notation for 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron?
The canonical SMILES for 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron is C=C1C=CC(N=C=O)(N=C=O)C=C1.[H+].
What is the InChIKey of 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron?
The InChIKey is TVHSVQOCASDEIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H6N2O2/c1-8-2-4-9(5-3-8,10-6-12)11-7-13/h2-5H,1H2/p+1.
What are the key properties of 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron?
3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron has a molecular weight of 175.17 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron is sourced from PubChem (CID 174406106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).