2-isocyanato-1-methylcyclohexa-1,3-diene

C8H9NO — CID 163462349

IUPAC2-isocyanato-1-methylcyclohexa-1,3-diene
SMILESCC1=C(N=C=O)C=CCC1
InChIInChI=1S/C8H9NO/c1-7-4-2-3-5-8(7)9-6-10/h3,5H,2,4H2,1H3
InChIKeyBPRHJHTUCYILPW-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.95
Rot. Bonds1

About 2-isocyanato-1-methylcyclohexa-1,3-diene

2-isocyanato-1-methylcyclohexa-1,3-diene (PubChem CID 163462349) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-isocyanato-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-isocyanato-1-methylcyclohexa-1,3-diene
PubChem CID163462349
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-isocyanato-1-methylcyclohexa-1,3-diene
SMILESCC1=C(N=C=O)C=CCC1
InChIInChI=1S/C8H9NO/c1-7-4-2-3-5-8(7)9-6-10/h3,5H,2,4H2,1H3
InChIKeyBPRHJHTUCYILPW-UHFFFAOYSA-N
XLogP1.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.95
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

N-(2-methylcyclohexa-1,5-dien-1-yl)propan-2-imine
CID 170111088
cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene
CID 135352008
2-methylcyclohexa-1,5-diene-1-carbonitrile
CID 14111350
1,3-dimethyl-4,5-dihydro-2H-indene
CID 158841865
2-isocyanato-6-methylcyclohexa-1,3-diene
CID 88918818
5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole
CID 142914069
2-ethoxy-1-methylcyclohexa-1,3-diene
CID 19805352
2-isocyanatocycloocta-1,3-dien-6-yne
CID 174045722
1-methyl-2-[(Z)-3-methylbut-1-enyl]cyclohexa-1,3-diene
CID 145498345
9-isocyanato-2,9-dihydro-1H-fluorene
CID 163957293
2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-1-methylcyclohexa-1,3-diene
CID 144519200
7-methyl-6-nitroso-1,2,8,8a-tetrahydronaphthalene
CID 122544055

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-methylcyclohexa-1,3-diene?
The IUPAC name of 2-isocyanato-1-methylcyclohexa-1,3-diene (CID 163462349) is 2-isocyanato-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-isocyanato-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-isocyanato-1-methylcyclohexa-1,3-diene is CC1=C(N=C=O)C=CCC1.
What is the InChIKey of 2-isocyanato-1-methylcyclohexa-1,3-diene?
The InChIKey is BPRHJHTUCYILPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-7-4-2-3-5-8(7)9-6-10/h3,5H,2,4H2,1H3.
What are the key properties of 2-isocyanato-1-methylcyclohexa-1,3-diene?
2-isocyanato-1-methylcyclohexa-1,3-diene has a molecular weight of 135.17 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 163462349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).