(1-bromo-3-phenylprop-2-enyl) nitrite

C9H8BrNO2 — CID 174705390

IUPAC(1-bromo-3-phenylprop-2-enyl) nitrite
SMILESO=NOC(Br)C=Cc1ccccc1
InChIInChI=1S/C9H8BrNO2/c10-9(13-11-12)7-6-8-4-2-1-3-5-8/h1-7,9H
InChIKeyNCOJBBLSPDKNGI-UHFFFAOYSA-N
MW242.07 g/mol
LogP3.12
Rot. Bonds4

About (1-bromo-3-phenylprop-2-enyl) nitrite

(1-bromo-3-phenylprop-2-enyl) nitrite (PubChem CID 174705390) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is (1-bromo-3-phenylprop-2-enyl) nitrite.

Molecular Properties

Compound Name(1-bromo-3-phenylprop-2-enyl) nitrite
PubChem CID174705390
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name(1-bromo-3-phenylprop-2-enyl) nitrite
SMILESO=NOC(Br)C=Cc1ccccc1
InChIInChI=1S/C9H8BrNO2/c10-9(13-11-12)7-6-8-4-2-1-3-5-8/h1-7,9H
InChIKeyNCOJBBLSPDKNGI-UHFFFAOYSA-N
XLogP3.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (1-bromo-3-phenylprop-2-enyl) nitrite?
The IUPAC name of (1-bromo-3-phenylprop-2-enyl) nitrite (CID 174705390) is (1-bromo-3-phenylprop-2-enyl) nitrite.
What is the SMILES notation for (1-bromo-3-phenylprop-2-enyl) nitrite?
The canonical SMILES for (1-bromo-3-phenylprop-2-enyl) nitrite is O=NOC(Br)C=Cc1ccccc1.
What is the InChIKey of (1-bromo-3-phenylprop-2-enyl) nitrite?
The InChIKey is NCOJBBLSPDKNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-9(13-11-12)7-6-8-4-2-1-3-5-8/h1-7,9H.
What are the key properties of (1-bromo-3-phenylprop-2-enyl) nitrite?
(1-bromo-3-phenylprop-2-enyl) nitrite has a molecular weight of 242.07 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-3-phenylprop-2-enyl) nitrite is sourced from PubChem (CID 174705390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).