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

C9H7ClN2O4 — CID 11701494

IUPAC(2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2c(cc(Cl)cc2[N+](=O)[O-])NC1=O
InChIInChI=1S/C9H7ClN2O4/c1-4-9(13)11-6-2-5(10)3-7(12(14)15)8(6)16-4/h2-4H,1H3,(H,11,13)/t4-/m1/s1
InChIKeyCRTCJHAKHGAYMI-SCSAIBSYSA-N
MW242.62 g/mol
LogP1.97
Rot. Bonds1

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

(2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 11701494) has the molecular formula C9H7ClN2O4 and a molecular weight of 242.62 g/mol. Its IUPAC name is (2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one
PubChem CID11701494
Molecular FormulaC9H7ClN2O4
Molecular Weight242.62 g/mol
Exact Mass242.01
IUPAC Name(2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2c(cc(Cl)cc2[N+](=O)[O-])NC1=O
InChIInChI=1S/C9H7ClN2O4/c1-4-9(13)11-6-2-5(10)3-7(12(14)15)8(6)16-4/h2-4H,1H3,(H,11,13)/t4-/m1/s1
InChIKeyCRTCJHAKHGAYMI-SCSAIBSYSA-N
XLogP1.97
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.62
LogP ≤ 51.97
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one (CID 11701494) is (2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one is C[C@H]1Oc2c(cc(Cl)cc2[N+](=O)[O-])NC1=O.
What is the InChIKey of (2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is CRTCJHAKHGAYMI-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H7ClN2O4/c1-4-9(13)11-6-2-5(10)3-7(12(14)15)8(6)16-4/h2-4H,1H3,(H,11,13)/t4-/m1/s1.
What are the key properties of (2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one?
(2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 242.62 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11701494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).