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

C14H19N3O4 — CID 56673033

IUPAC2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCN=[N+]=[N-])=C(C)C1=O
InChIInChI=1S/C14H19N3O4/c1-9-10(7-5-4-6-8-16-17-15)12(19)14(21-3)13(20-2)11(9)18/h4-8H2,1-3H3
InChIKeyYHVCDTRQFJCZKW-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.83
Rot. Bonds8

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

2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 56673033) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID56673033
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCN=[N+]=[N-])=C(C)C1=O
InChIInChI=1S/C14H19N3O4/c1-9-10(7-5-4-6-8-16-17-15)12(19)14(21-3)13(20-2)11(9)18/h4-8H2,1-3H3
InChIKeyYHVCDTRQFJCZKW-UHFFFAOYSA-N
XLogP2.83
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

CID 71717130
CID 71717130
CID 14852341
CID 14852341
CID 14852342
CID 14852342
CID 56619880
CID 56619880
CID 175924083
CID 175924083

Frequently Asked Questions

What is the IUPAC name of 2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 56673033) is 2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCN=[N+]=[N-])=C(C)C1=O.
What is the InChIKey of 2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is YHVCDTRQFJCZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-10(7-5-4-6-8-16-17-15)12(19)14(21-3)13(20-2)11(9)18/h4-8H2,1-3H3.
What are the key properties of 2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 293.32 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azidopentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56673033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).