2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C19H27NO5 — CID 56619880

IUPAC2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCN=C=O)=C(C)C1=O
InChIInChI=1S/C19H27NO5/c1-14-15(17(23)19(25-3)18(24-2)16(14)22)11-9-7-5-4-6-8-10-12-20-13-21/h4-12H2,1-3H3
InChIKeyCQEDZGNNCACIDE-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.42
Rot. Bonds12

About 2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 56619880) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID56619880
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCN=C=O)=C(C)C1=O
InChIInChI=1S/C19H27NO5/c1-14-15(17(23)19(25-3)18(24-2)16(14)22)11-9-7-5-4-6-8-10-12-20-13-21/h4-12H2,1-3H3
InChIKeyCQEDZGNNCACIDE-UHFFFAOYSA-N
XLogP3.42
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(5-Azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 56673033
2-(10-Azidodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 71717130
2-[10-(Dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 14852341
2-[4-(Dimethylamino)butyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 14852342
2,3-Dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione
CID 56836870
2-(10-Aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 175924083
2-[6-(Dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 70375005

Frequently Asked Questions

What is the IUPAC name of 2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 56619880) is 2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCN=C=O)=C(C)C1=O.
What is the InChIKey of 2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is CQEDZGNNCACIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-14-15(17(23)19(25-3)18(24-2)16(14)22)11-9-7-5-4-6-8-10-12-20-13-21/h4-12H2,1-3H3.
What are the key properties of 2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 349.43 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-isocyanatononyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56619880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).