1-nitropropan-1-ol;hydrobromide

C3H8BrNO3 — CID 174552907

IUPAC1-nitropropan-1-ol;hydrobromide
SMILESBr.CCC(O)[N+](=O)[O-]
InChIInChI=1S/C3H7NO3.BrH/c1-2-3(5)4(6)7;/h3,5H,2H2,1H3;1H
InChIKeyICAZWOUYGPLMEX-UHFFFAOYSA-N
MW186.00 g/mol
LogP0.57
Rot. Bonds2

About 1-nitropropan-1-ol;hydrobromide

1-nitropropan-1-ol;hydrobromide (PubChem CID 174552907) has the molecular formula C3H8BrNO3 and a molecular weight of 186.00 g/mol. Its IUPAC name is 1-nitropropan-1-ol;hydrobromide.

Molecular Properties

Compound Name1-nitropropan-1-ol;hydrobromide
PubChem CID174552907
Molecular FormulaC3H8BrNO3
Molecular Weight186.00 g/mol
Exact Mass184.97
IUPAC Name1-nitropropan-1-ol;hydrobromide
SMILESBr.CCC(O)[N+](=O)[O-]
InChIInChI=1S/C3H7NO3.BrH/c1-2-3(5)4(6)7;/h3,5H,2H2,1H3;1H
InChIKeyICAZWOUYGPLMEX-UHFFFAOYSA-N
XLogP0.57
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.00
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-nitropropan-1-ol;hydrobromide?
The IUPAC name of 1-nitropropan-1-ol;hydrobromide (CID 174552907) is 1-nitropropan-1-ol;hydrobromide.
What is the SMILES notation for 1-nitropropan-1-ol;hydrobromide?
The canonical SMILES for 1-nitropropan-1-ol;hydrobromide is Br.CCC(O)[N+](=O)[O-].
What is the InChIKey of 1-nitropropan-1-ol;hydrobromide?
The InChIKey is ICAZWOUYGPLMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3.BrH/c1-2-3(5)4(6)7;/h3,5H,2H2,1H3;1H.
What are the key properties of 1-nitropropan-1-ol;hydrobromide?
1-nitropropan-1-ol;hydrobromide has a molecular weight of 186.00 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitropropan-1-ol;hydrobromide is sourced from PubChem (CID 174552907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).