4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene

C9H9NO — CID 88661391

IUPAC4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene
SMILESC=C1CC(C)=CC=C1N=C=O
InChIInChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-4H,2,5H2,1H3
InChIKeyNXLKRCFLYGFFSG-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.11
Rot. Bonds1

About 4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene

4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene (PubChem CID 88661391) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene
PubChem CID88661391
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene
SMILESC=C1CC(C)=CC=C1N=C=O
InChIInChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-4H,2,5H2,1H3
InChIKeyNXLKRCFLYGFFSG-UHFFFAOYSA-N
XLogP2.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.11
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

5-Fluoro-2,5-diisocyanato-1,3-dimethylcyclohexa-1,3-diene
CID 89939729
1-Isocyanato-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 153665491
1,3,5-Trimethylphenylisocyanate
CID 129780090
1,3-Diisocyanato-6-methylidenecyclohexa-1,3-diene
CID 20208858
1,3-Diisocyanato-6-methylcyclohexa-1,3-diene
CID 21225481
1-Isocyanato-6-methylidenecyclohexa-1,3-diene
CID 21584071
1,4-Diisocyanato-5-methylidenecyclohexa-1,3-diene
CID 22598891
2-Isocyanato-5-methylidenecyclohexa-1,3-diene
CID 54252049
(6Z,8E)-8-isocyanatodeca-1,6,8-triene
CID 59901883
1-Isocyanato-2,4-dimethylbenzene-5-ide;tungsten
CID 59957625
8-Isocyanatodeca-1,6,8-triene
CID 72591865
2,5-Diisocyanato-3,5-dimethylcyclohexa-1,3-diene
CID 87066954

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene?
The IUPAC name of 4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene (CID 88661391) is 4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene is C=C1CC(C)=CC=C1N=C=O.
What is the InChIKey of 4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene?
The InChIKey is NXLKRCFLYGFFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-4H,2,5H2,1H3.
What are the key properties of 4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene?
4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene has a molecular weight of 147.18 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-methyl-5-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 88661391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).