(2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione

C12H11ClO3 — CID 170009555

IUPAC(2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione
SMILESC[C@@H]1C(=O)c2cc(Cl)ccc2C(=O)[C@]1(C)O
InChIInChI=1S/C12H11ClO3/c1-6-10(14)9-5-7(13)3-4-8(9)11(15)12(6,2)16/h3-6,16H,1-2H3/t6-,12-/m1/s1
InChIKeyWIDYMCMOLXTCBL-SREIQFSDSA-N
MW238.67 g/mol
LogP2.11
Rot. Bonds

About (2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione

(2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione (PubChem CID 170009555) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is (2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione.

Molecular Properties

Compound Name(2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione
PubChem CID170009555
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name(2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione
SMILESC[C@@H]1C(=O)c2cc(Cl)ccc2C(=O)[C@]1(C)O
InChIInChI=1S/C12H11ClO3/c1-6-10(14)9-5-7(13)3-4-8(9)11(15)12(6,2)16/h3-6,16H,1-2H3/t6-,12-/m1/s1
InChIKeyWIDYMCMOLXTCBL-SREIQFSDSA-N
XLogP2.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione?
The IUPAC name of (2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione (CID 170009555) is (2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione.
What is the SMILES notation for (2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione?
The canonical SMILES for (2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione is C[C@@H]1C(=O)c2cc(Cl)ccc2C(=O)[C@]1(C)O.
What is the InChIKey of (2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione?
The InChIKey is WIDYMCMOLXTCBL-SREIQFSDSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-6-10(14)9-5-7(13)3-4-8(9)11(15)12(6,2)16/h3-6,16H,1-2H3/t6-,12-/m1/s1.
What are the key properties of (2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione?
(2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione has a molecular weight of 238.67 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione is sourced from PubChem (CID 170009555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).