(1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene

C8H10BrNO2 — CID 126518290

IUPAC(1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene
SMILESC=C(C)/C=C(Br)\C(=C/N=O)OC
InChIInChI=1S/C8H10BrNO2/c1-6(2)4-7(9)8(12-3)5-10-11/h4-5H,1H2,2-3H3/b7-4+,8-5+
InChIKeyBGTFZYFEZRPTGV-NSLJXJERSA-N
MW232.08 g/mol
LogP3.10
Rot. Bonds4

About (1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene

(1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene (PubChem CID 126518290) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is (1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene.

Molecular Properties

Compound Name(1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene
PubChem CID126518290
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Name(1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene
SMILESC=C(C)/C=C(Br)\C(=C/N=O)OC
InChIInChI=1S/C8H10BrNO2/c1-6(2)4-7(9)8(12-3)5-10-11/h4-5H,1H2,2-3H3/b7-4+,8-5+
InChIKeyBGTFZYFEZRPTGV-NSLJXJERSA-N
XLogP3.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene?
The IUPAC name of (1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene (CID 126518290) is (1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene.
What is the SMILES notation for (1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene?
The canonical SMILES for (1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene is C=C(C)/C=C(Br)\C(=C/N=O)OC.
What is the InChIKey of (1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene?
The InChIKey is BGTFZYFEZRPTGV-NSLJXJERSA-N. The full InChI is InChI=1S/C8H10BrNO2/c1-6(2)4-7(9)8(12-3)5-10-11/h4-5H,1H2,2-3H3/b7-4+,8-5+.
What are the key properties of (1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene?
(1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene has a molecular weight of 232.08 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-3-bromo-2-methoxy-5-methyl-1-nitrosohexa-1,3,5-triene is sourced from PubChem (CID 126518290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).