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

C10H12ClNO — CID 94975883

IUPAC(2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC[C@H]1CNc2cccc(Cl)c2O1
InChIInChI=1S/C10H12ClNO/c1-2-7-6-12-9-5-3-4-8(11)10(9)13-7/h3-5,7,12H,2,6H2,1H3/t7-/m0/s1
InChIKeyITEJHFNAMVPAFK-ZETCQYMHSA-N
MW197.66 g/mol
LogP2.92
Rot. Bonds1

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

(2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 94975883) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is (2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID94975883
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name(2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC[C@H]1CNc2cccc(Cl)c2O1
InChIInChI=1S/C10H12ClNO/c1-2-7-6-12-9-5-3-4-8(11)10(9)13-7/h3-5,7,12H,2,6H2,1H3/t7-/m0/s1
InChIKeyITEJHFNAMVPAFK-ZETCQYMHSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanol
CID 170730196
8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79017783
2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 81433230
8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 75355763
(2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94975646
8-chloro-2-cyclopropyl-3,4-dihydro-2H-1,4-benzoxazine
CID 170730200
8-chloro-2-(2,4-dimethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81433582
(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
CID 83816817
8-chloro-2-ethyl-4H-1,4-benzoxazin-3-one
CID 75480493
(2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 86638908
[(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 68550490
[(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 87495050

Frequently Asked Questions

What is the IUPAC name of (2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine (CID 94975883) is (2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine is CC[C@H]1CNc2cccc(Cl)c2O1.
What is the InChIKey of (2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is ITEJHFNAMVPAFK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-2-7-6-12-9-5-3-4-8(11)10(9)13-7/h3-5,7,12H,2,6H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine?
(2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 197.66 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 94975883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).