(1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol

C13H15BrN2O4 — CID 70659051

IUPAC(1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol
SMILESC[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H](O)[C@@]1(O)CBr
InChIInChI=1S/C13H15BrN2O4/c1-8-4-9(5-12(17)13(8,18)7-14)10-2-3-15-6-11(10)16(19)20/h2-3,5-6,8,12,17-18H,4,7H2,1H3/t8-,12+,13+/m0/s1
InChIKeyLDIWSISVNDMGGG-ZEGGKSINSA-N
MW343.18 g/mol
LogP1.90
Rot. Bonds3

About (1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol

(1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol (PubChem CID 70659051) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is (1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol
PubChem CID70659051
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name(1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol
SMILESC[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H](O)[C@@]1(O)CBr
InChIInChI=1S/C13H15BrN2O4/c1-8-4-9(5-12(17)13(8,18)7-14)10-2-3-15-6-11(10)16(19)20/h2-3,5-6,8,12,17-18H,4,7H2,1H3/t8-,12+,13+/m0/s1
InChIKeyLDIWSISVNDMGGG-ZEGGKSINSA-N
XLogP1.90
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol?
The IUPAC name of (1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol (CID 70659051) is (1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol?
The canonical SMILES for (1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol is C[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H](O)[C@@]1(O)CBr.
What is the InChIKey of (1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol?
The InChIKey is LDIWSISVNDMGGG-ZEGGKSINSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-8-4-9(5-12(17)13(8,18)7-14)10-2-3-15-6-11(10)16(19)20/h2-3,5-6,8,12,17-18H,4,7H2,1H3/t8-,12+,13+/m0/s1.
What are the key properties of (1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol?
(1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol has a molecular weight of 343.18 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-1-(bromomethyl)-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 70659051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).