6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene

C12H12BrNO4 — CID 18976451

IUPAC6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene
SMILESCOc1cc(Br)c(OC)c2c1CCC([N+](=O)[O-])=C2
InChIInChI=1S/C12H12BrNO4/c1-17-11-6-10(13)12(18-2)9-5-7(14(15)16)3-4-8(9)11/h5-6H,3-4H2,1-2H3
InChIKeyXWVWDNCJKXDLMA-UHFFFAOYSA-N
MW314.14 g/mol
LogP3.03
Rot. Bonds3

About 6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene

6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene (PubChem CID 18976451) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is 6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene.

Molecular Properties

Compound Name6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene
PubChem CID18976451
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene
SMILESCOc1cc(Br)c(OC)c2c1CCC([N+](=O)[O-])=C2
InChIInChI=1S/C12H12BrNO4/c1-17-11-6-10(13)12(18-2)9-5-7(14(15)16)3-4-8(9)11/h5-6H,3-4H2,1-2H3
InChIKeyXWVWDNCJKXDLMA-UHFFFAOYSA-N
XLogP3.03
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene?
The IUPAC name of 6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene (CID 18976451) is 6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene.
What is the SMILES notation for 6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene?
The canonical SMILES for 6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene is COc1cc(Br)c(OC)c2c1CCC([N+](=O)[O-])=C2.
What is the InChIKey of 6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene?
The InChIKey is XWVWDNCJKXDLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-17-11-6-10(13)12(18-2)9-5-7(14(15)16)3-4-8(9)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene?
6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene has a molecular weight of 314.14 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,8-dimethoxy-3-nitro-1,2-dihydronaphthalene is sourced from PubChem (CID 18976451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).