3-bromo-3-nitroprop-1-ene

C3H4BrNO2 — CID 123397515

IUPAC3-bromo-3-nitroprop-1-ene
SMILESC=CC(Br)[N+](=O)[O-]
InChIInChI=1S/C3H4BrNO2/c1-2-3(4)5(6)7/h2-3H,1H2
InChIKeyKOCBXXWJOLXKPN-UHFFFAOYSA-N
MW165.97 g/mol
LogP1.17
Rot. Bonds2

About 3-bromo-3-nitroprop-1-ene

3-bromo-3-nitroprop-1-ene (PubChem CID 123397515) has the molecular formula C3H4BrNO2 and a molecular weight of 165.97 g/mol. Its IUPAC name is 3-bromo-3-nitroprop-1-ene.

Molecular Properties

Compound Name3-bromo-3-nitroprop-1-ene
PubChem CID123397515
Molecular FormulaC3H4BrNO2
Molecular Weight165.97 g/mol
Exact Mass164.94
IUPAC Name3-bromo-3-nitroprop-1-ene
SMILESC=CC(Br)[N+](=O)[O-]
InChIInChI=1S/C3H4BrNO2/c1-2-3(4)5(6)7/h2-3H,1H2
InChIKeyKOCBXXWJOLXKPN-UHFFFAOYSA-N
XLogP1.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.97
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 3-bromo-3-nitroprop-1-ene?
The IUPAC name of 3-bromo-3-nitroprop-1-ene (CID 123397515) is 3-bromo-3-nitroprop-1-ene.
What is the SMILES notation for 3-bromo-3-nitroprop-1-ene?
The canonical SMILES for 3-bromo-3-nitroprop-1-ene is C=CC(Br)[N+](=O)[O-].
What is the InChIKey of 3-bromo-3-nitroprop-1-ene?
The InChIKey is KOCBXXWJOLXKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrNO2/c1-2-3(4)5(6)7/h2-3H,1H2.
What are the key properties of 3-bromo-3-nitroprop-1-ene?
3-bromo-3-nitroprop-1-ene has a molecular weight of 165.97 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-nitroprop-1-ene is sourced from PubChem (CID 123397515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).