1-bromo-3-cyclopropyl-1-nitropropan-2-ol

C6H10BrNO3 — CID 174936309

IUPAC1-bromo-3-cyclopropyl-1-nitropropan-2-ol
SMILESO=[N+]([O-])C(Br)C(O)CC1CC1
InChIInChI=1S/C6H10BrNO3/c7-6(8(10)11)5(9)3-4-1-2-4/h4-6,9H,1-3H2
InChIKeyYCUNMNUGNBUDFO-UHFFFAOYSA-N
MW224.05 g/mol
LogP1.15
Rot. Bonds4

About 1-bromo-3-cyclopropyl-1-nitropropan-2-ol

1-bromo-3-cyclopropyl-1-nitropropan-2-ol (PubChem CID 174936309) has the molecular formula C6H10BrNO3 and a molecular weight of 224.05 g/mol. Its IUPAC name is 1-bromo-3-cyclopropyl-1-nitropropan-2-ol.

Molecular Properties

Compound Name1-bromo-3-cyclopropyl-1-nitropropan-2-ol
PubChem CID174936309
Molecular FormulaC6H10BrNO3
Molecular Weight224.05 g/mol
Exact Mass222.98
IUPAC Name1-bromo-3-cyclopropyl-1-nitropropan-2-ol
SMILESO=[N+]([O-])C(Br)C(O)CC1CC1
InChIInChI=1S/C6H10BrNO3/c7-6(8(10)11)5(9)3-4-1-2-4/h4-6,9H,1-3H2
InChIKeyYCUNMNUGNBUDFO-UHFFFAOYSA-N
XLogP1.15
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 1-bromo-3-cyclopropyl-1-nitropropan-2-ol?
The IUPAC name of 1-bromo-3-cyclopropyl-1-nitropropan-2-ol (CID 174936309) is 1-bromo-3-cyclopropyl-1-nitropropan-2-ol.
What is the SMILES notation for 1-bromo-3-cyclopropyl-1-nitropropan-2-ol?
The canonical SMILES for 1-bromo-3-cyclopropyl-1-nitropropan-2-ol is O=[N+]([O-])C(Br)C(O)CC1CC1.
What is the InChIKey of 1-bromo-3-cyclopropyl-1-nitropropan-2-ol?
The InChIKey is YCUNMNUGNBUDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO3/c7-6(8(10)11)5(9)3-4-1-2-4/h4-6,9H,1-3H2.
What are the key properties of 1-bromo-3-cyclopropyl-1-nitropropan-2-ol?
1-bromo-3-cyclopropyl-1-nitropropan-2-ol has a molecular weight of 224.05 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-cyclopropyl-1-nitropropan-2-ol is sourced from PubChem (CID 174936309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).