(3,4-dibromophenyl)methyl nitrite

C7H5Br2NO2 — CID 175277620

IUPAC(3,4-dibromophenyl)methyl nitrite
SMILESO=NOCc1ccc(Br)c(Br)c1
InChIInChI=1S/C7H5Br2NO2/c8-6-2-1-5(3-7(6)9)4-12-10-11/h1-3H,4H2
InChIKeyLANSQWASHXSOCC-UHFFFAOYSA-N
MW294.93 g/mol
LogP3.41
Rot. Bonds3

About (3,4-dibromophenyl)methyl nitrite

(3,4-dibromophenyl)methyl nitrite (PubChem CID 175277620) has the molecular formula C7H5Br2NO2 and a molecular weight of 294.93 g/mol. Its IUPAC name is (3,4-dibromophenyl)methyl nitrite.

Molecular Properties

Compound Name(3,4-dibromophenyl)methyl nitrite
PubChem CID175277620
Molecular FormulaC7H5Br2NO2
Molecular Weight294.93 g/mol
Exact Mass292.87
IUPAC Name(3,4-dibromophenyl)methyl nitrite
SMILESO=NOCc1ccc(Br)c(Br)c1
InChIInChI=1S/C7H5Br2NO2/c8-6-2-1-5(3-7(6)9)4-12-10-11/h1-3H,4H2
InChIKeyLANSQWASHXSOCC-UHFFFAOYSA-N
XLogP3.41
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.93
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dibromophenyl)methyl nitrite?
The IUPAC name of (3,4-dibromophenyl)methyl nitrite (CID 175277620) is (3,4-dibromophenyl)methyl nitrite.
What is the SMILES notation for (3,4-dibromophenyl)methyl nitrite?
The canonical SMILES for (3,4-dibromophenyl)methyl nitrite is O=NOCc1ccc(Br)c(Br)c1.
What is the InChIKey of (3,4-dibromophenyl)methyl nitrite?
The InChIKey is LANSQWASHXSOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO2/c8-6-2-1-5(3-7(6)9)4-12-10-11/h1-3H,4H2.
What are the key properties of (3,4-dibromophenyl)methyl nitrite?
(3,4-dibromophenyl)methyl nitrite has a molecular weight of 294.93 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dibromophenyl)methyl nitrite is sourced from PubChem (CID 175277620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).