1-bromo-2-isocyano-3,5-dimethoxybenzene

C9H8BrNO2 — CID 164663818

IUPAC1-bromo-2-isocyano-3,5-dimethoxybenzene
SMILES[C-]#[N+]c1c(Br)cc(OC)cc1OC
InChIInChI=1S/C9H8BrNO2/c1-11-9-7(10)4-6(12-2)5-8(9)13-3/h4-5H,2-3H3
InChIKeyABNXWVZSKXAVRR-UHFFFAOYSA-N
MW242.07 g/mol
LogP3.02
Rot. Bonds2

About 1-bromo-2-isocyano-3,5-dimethoxybenzene

1-bromo-2-isocyano-3,5-dimethoxybenzene (PubChem CID 164663818) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 1-bromo-2-isocyano-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-isocyano-3,5-dimethoxybenzene
PubChem CID164663818
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name1-bromo-2-isocyano-3,5-dimethoxybenzene
SMILES[C-]#[N+]c1c(Br)cc(OC)cc1OC
InChIInChI=1S/C9H8BrNO2/c1-11-9-7(10)4-6(12-2)5-8(9)13-3/h4-5H,2-3H3
InChIKeyABNXWVZSKXAVRR-UHFFFAOYSA-N
XLogP3.02
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-isocyano-3,5-dimethoxybenzene?
The IUPAC name of 1-bromo-2-isocyano-3,5-dimethoxybenzene (CID 164663818) is 1-bromo-2-isocyano-3,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-2-isocyano-3,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-2-isocyano-3,5-dimethoxybenzene is [C-]#[N+]c1c(Br)cc(OC)cc1OC.
What is the InChIKey of 1-bromo-2-isocyano-3,5-dimethoxybenzene?
The InChIKey is ABNXWVZSKXAVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-11-9-7(10)4-6(12-2)5-8(9)13-3/h4-5H,2-3H3.
What are the key properties of 1-bromo-2-isocyano-3,5-dimethoxybenzene?
1-bromo-2-isocyano-3,5-dimethoxybenzene has a molecular weight of 242.07 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-isocyano-3,5-dimethoxybenzene is sourced from PubChem (CID 164663818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).