(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol

C9H10BrNO4 — CID 150861933

IUPAC(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol
SMILESO=[N+]([O-])[C@H](CO)[C@H](O)c1ccccc1Br
InChIInChI=1S/C9H10BrNO4/c10-7-4-2-1-3-6(7)9(13)8(5-12)11(14)15/h1-4,8-9,12-13H,5H2/t8-,9-/m1/s1
InChIKeyKSFGXVUPYFBFMY-RKDXNWHRSA-N
MW276.09 g/mol
LogP1.12
Rot. Bonds4

About (1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol

(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol (PubChem CID 150861933) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is (1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol
PubChem CID150861933
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol
SMILESO=[N+]([O-])[C@H](CO)[C@H](O)c1ccccc1Br
InChIInChI=1S/C9H10BrNO4/c10-7-4-2-1-3-6(7)9(13)8(5-12)11(14)15/h1-4,8-9,12-13H,5H2/t8-,9-/m1/s1
InChIKeyKSFGXVUPYFBFMY-RKDXNWHRSA-N
XLogP1.12
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol?
The IUPAC name of (1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol (CID 150861933) is (1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol.
What is the SMILES notation for (1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol?
The canonical SMILES for (1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol is O=[N+]([O-])[C@H](CO)[C@H](O)c1ccccc1Br.
What is the InChIKey of (1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol?
The InChIKey is KSFGXVUPYFBFMY-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H10BrNO4/c10-7-4-2-1-3-6(7)9(13)8(5-12)11(14)15/h1-4,8-9,12-13H,5H2/t8-,9-/m1/s1.
What are the key properties of (1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol?
(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol has a molecular weight of 276.09 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol is sourced from PubChem (CID 150861933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).