(2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine

C9H9ClN2O — CID 70248316

IUPAC(2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine
SMILESC[C@@H]1Oc2ccc(Cl)cc2N=C1N
InChIInChI=1S/C9H9ClN2O/c1-5-9(11)12-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H2,11,12)/t5-/m0/s1
InChIKeyZSLXFKRTLKLABA-YFKPBYRVSA-N
MW196.64 g/mol
LogP2.11
Rot. Bonds

About (2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine

(2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine (PubChem CID 70248316) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is (2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine.

Molecular Properties

Compound Name(2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine
PubChem CID70248316
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name(2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine
SMILESC[C@@H]1Oc2ccc(Cl)cc2N=C1N
InChIInChI=1S/C9H9ClN2O/c1-5-9(11)12-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H2,11,12)/t5-/m0/s1
InChIKeyZSLXFKRTLKLABA-YFKPBYRVSA-N
XLogP2.11
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine?
The IUPAC name of (2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine (CID 70248316) is (2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine.
What is the SMILES notation for (2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine?
The canonical SMILES for (2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine is C[C@@H]1Oc2ccc(Cl)cc2N=C1N.
What is the InChIKey of (2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine?
The InChIKey is ZSLXFKRTLKLABA-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-5-9(11)12-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H2,11,12)/t5-/m0/s1.
What are the key properties of (2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine?
(2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine has a molecular weight of 196.64 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-methyl-2H-1,4-benzoxazin-3-amine is sourced from PubChem (CID 70248316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).