(2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine

C9H10ClNO — CID 94975646

IUPAC(2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESC[C@H]1CNc2cccc(Cl)c2O1
InChIInChI=1S/C9H10ClNO/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeyKMCYRJUINMFXIX-LURJTMIESA-N
MW183.64 g/mol
LogP2.53
Rot. Bonds

About (2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine

(2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 94975646) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is (2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID94975646
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name(2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESC[C@H]1CNc2cccc(Cl)c2O1
InChIInChI=1S/C9H10ClNO/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeyKMCYRJUINMFXIX-LURJTMIESA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 75355763
2,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79001888
(2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94975883
8-chloro-2-cyclopropyl-3,4-dihydro-2H-1,4-benzoxazine
CID 170730200
[(2R)-8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanol
CID 170730196
2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 166276043
8-chloro-2-(2,4-dimethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81433582
2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 81433230
2-(4-bromo-2-fluorophenyl)-8-chloro-3,4-dihydro-2H-1,4-benzoxazine
CID 82971203
7-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;ethane
CID 156641344
2-(4-chloro-2,3-dihydro-1H-indol-3-yl)-N-methylethanamine
CID 117199967
2-(4-chloro-2,3-dihydro-1H-indol-3-yl)ethanol
CID 117199882

Frequently Asked Questions

What is the IUPAC name of (2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 94975646) is (2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine is C[C@H]1CNc2cccc(Cl)c2O1.
What is the InChIKey of (2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is KMCYRJUINMFXIX-LURJTMIESA-N. The full InChI is InChI=1S/C9H10ClNO/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
(2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 183.64 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 94975646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).