2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene

C11H16BrNO3 — CID 71173374

IUPAC2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene
SMILESCCCCOC1=C(Br)C=C([N+](=O)[O-])CC1C
InChIInChI=1S/C11H16BrNO3/c1-3-4-5-16-11-8(2)6-9(13(14)15)7-10(11)12/h7-8H,3-6H2,1-2H3
InChIKeyMAGNDNSOEKJPKQ-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.61
Rot. Bonds5

About 2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene

2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene (PubChem CID 71173374) has the molecular formula C11H16BrNO3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene
PubChem CID71173374
Molecular FormulaC11H16BrNO3
Molecular Weight290.16 g/mol
Exact Mass289.03
IUPAC Name2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene
SMILESCCCCOC1=C(Br)C=C([N+](=O)[O-])CC1C
InChIInChI=1S/C11H16BrNO3/c1-3-4-5-16-11-8(2)6-9(13(14)15)7-10(11)12/h7-8H,3-6H2,1-2H3
InChIKeyMAGNDNSOEKJPKQ-UHFFFAOYSA-N
XLogP3.61
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene?
The IUPAC name of 2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene (CID 71173374) is 2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene is CCCCOC1=C(Br)C=C([N+](=O)[O-])CC1C.
What is the InChIKey of 2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene?
The InChIKey is MAGNDNSOEKJPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3/c1-3-4-5-16-11-8(2)6-9(13(14)15)7-10(11)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene?
2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene has a molecular weight of 290.16 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-butoxy-6-methyl-4-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 71173374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).