(3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine

C9H9ClN2O3 — CID 15341393

IUPAC(3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine
SMILESC[C@H]1COc2cc(Cl)cc([N+](=O)[O-])c2N1
InChIInChI=1S/C9H9ClN2O3/c1-5-4-15-8-3-6(10)2-7(12(13)14)9(8)11-5/h2-3,5,11H,4H2,1H3/t5-/m0/s1
InChIKeyKSRUXROHBAQLQO-YFKPBYRVSA-N
MW228.63 g/mol
LogP2.44
Rot. Bonds1

About (3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine

(3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 15341393) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is (3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID15341393
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name(3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine
SMILESC[C@H]1COc2cc(Cl)cc([N+](=O)[O-])c2N1
InChIInChI=1S/C9H9ClN2O3/c1-5-4-15-8-3-6(10)2-7(12(13)14)9(8)11-5/h2-3,5,11H,4H2,1H3/t5-/m0/s1
InChIKeyKSRUXROHBAQLQO-YFKPBYRVSA-N
XLogP2.44
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.44
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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Related Compounds

3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 175360707
(7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium
CID 89378856
5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole
CID 82473617
(2R)-6-fluoro-2-methyl-8-nitro-1,2,3,4-tetrahydroquinoline
CID 92982227
4-chloro-1-cyclopropyl-2-nitrobenzene
CID 130133348
4-chloro-2,6-dinitrophenolate
CID 36690453
1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 50880027
(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 94068344
(2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one
CID 11701494
6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 68742525
(5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride
CID 176973113
3-chloro-1-nitrodibenzo-p-dioxin
CID 840340

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine (CID 15341393) is (3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine is C[C@H]1COc2cc(Cl)cc([N+](=O)[O-])c2N1.
What is the InChIKey of (3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is KSRUXROHBAQLQO-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-5-4-15-8-3-6(10)2-7(12(13)14)9(8)11-5/h2-3,5,11H,4H2,1H3/t5-/m0/s1.
What are the key properties of (3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine?
(3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 228.63 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 15341393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).