(2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one

C10H9ClN2O4 — CID 58651139

IUPAC(2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2c(cc(Cl)cc2[N+](=O)[O-])N(C)C1=O
InChIInChI=1S/C10H9ClN2O4/c1-5-10(14)12(2)7-3-6(11)4-8(13(15)16)9(7)17-5/h3-5H,1-2H3/t5-/m1/s1
InChIKeyGSIYTZJNTZWKLH-RXMQYKEDSA-N
MW256.65 g/mol
LogP1.99
Rot. Bonds1

About (2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one

(2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one (PubChem CID 58651139) has the molecular formula C10H9ClN2O4 and a molecular weight of 256.65 g/mol. Its IUPAC name is (2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one
PubChem CID58651139
Molecular FormulaC10H9ClN2O4
Molecular Weight256.65 g/mol
Exact Mass256.03
IUPAC Name(2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2c(cc(Cl)cc2[N+](=O)[O-])N(C)C1=O
InChIInChI=1S/C10H9ClN2O4/c1-5-10(14)12(2)7-3-6(11)4-8(13(15)16)9(7)17-5/h3-5H,1-2H3/t5-/m1/s1
InChIKeyGSIYTZJNTZWKLH-RXMQYKEDSA-N
XLogP1.99
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 51.99
H-Bond Donors ≤ 50
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

methyl (6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 3163338
Ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3240998
6-Cl-4-Val-D-DIBOA
CID 46183858
2H-1,4-Benzoxazin-3(4H)-one, 6-chloro-4-hydroxy-
CID 83236
Diproxadol
CID 68688
ethyl (6-chloro-2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 3241525
6-Cl-2-Et-D-DIBOA
CID 46183610
6-Cl-4-Pr-D-DIBOA
CID 76311448
1-[(4-Chloro-2-nitrophenoxy)acetyl]piperidine
CID 972424
1-[(4-Chloro-2-nitrophenoxy)acetyl]azepane
CID 972802
3-(6-Chloro-2-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propane-1,2-diyl diacetate
CID 3040335
3-(6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propane-1,2-diyl diacetate
CID 3040337

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one (CID 58651139) is (2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one is C[C@H]1Oc2c(cc(Cl)cc2[N+](=O)[O-])N(C)C1=O.
What is the InChIKey of (2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one?
The InChIKey is GSIYTZJNTZWKLH-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H9ClN2O4/c1-5-10(14)12(2)7-3-6(11)4-8(13(15)16)9(7)17-5/h3-5H,1-2H3/t5-/m1/s1.
What are the key properties of (2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one?
(2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one has a molecular weight of 256.65 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-2,4-dimethyl-8-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 58651139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).