(3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione

C12H11BrN2O4 — CID 138979682

IUPAC(3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione
SMILESCN1C(=O)[C@](C)(C[N+](=O)[O-])C(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H11BrN2O4/c1-12(6-15(18)19)10(16)8-4-3-7(13)5-9(8)14(2)11(12)17/h3-5H,6H2,1-2H3/t12-/m1/s1
InChIKeyZDPDVVFKJXKTLE-GFCCVEGCSA-N
MW327.13 g/mol
LogP1.89
Rot. Bonds2

About (3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione

(3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione (PubChem CID 138979682) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is (3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione.

Molecular Properties

Compound Name(3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione
PubChem CID138979682
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name(3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione
SMILESCN1C(=O)[C@](C)(C[N+](=O)[O-])C(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H11BrN2O4/c1-12(6-15(18)19)10(16)8-4-3-7(13)5-9(8)14(2)11(12)17/h3-5H,6H2,1-2H3/t12-/m1/s1
InChIKeyZDPDVVFKJXKTLE-GFCCVEGCSA-N
XLogP1.89
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione?
The IUPAC name of (3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione (CID 138979682) is (3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione.
What is the SMILES notation for (3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione?
The canonical SMILES for (3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione is CN1C(=O)[C@](C)(C[N+](=O)[O-])C(=O)c2ccc(Br)cc21.
What is the InChIKey of (3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione?
The InChIKey is ZDPDVVFKJXKTLE-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-12(6-15(18)19)10(16)8-4-3-7(13)5-9(8)14(2)11(12)17/h3-5H,6H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione?
(3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione has a molecular weight of 327.13 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-bromo-1,3-dimethyl-3-(nitromethyl)quinoline-2,4-dione is sourced from PubChem (CID 138979682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).