(2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile

C11H10ClN3O2 — CID 169194431

IUPAC(2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile
SMILESN#C[C@@H](N)C[C@@H]1Oc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C11H10ClN3O2/c12-6-1-2-8-9(3-6)17-10(11(16)15-8)4-7(14)5-13/h1-3,7,10H,4,14H2,(H,15,16)/t7-,10-/m0/s1
InChIKeyMRYOQRPBYSIKQX-XVKPBYJWSA-N
MW251.67 g/mol
LogP1.28
Rot. Bonds2

About (2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile

(2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile (PubChem CID 169194431) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile
PubChem CID169194431
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name(2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile
SMILESN#C[C@@H](N)C[C@@H]1Oc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C11H10ClN3O2/c12-6-1-2-8-9(3-6)17-10(11(16)15-8)4-7(14)5-13/h1-3,7,10H,4,14H2,(H,15,16)/t7-,10-/m0/s1
InChIKeyMRYOQRPBYSIKQX-XVKPBYJWSA-N
XLogP1.28
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile?
The IUPAC name of (2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile (CID 169194431) is (2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile.
What is the SMILES notation for (2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile?
The canonical SMILES for (2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile is N#C[C@@H](N)C[C@@H]1Oc2cc(Cl)ccc2NC1=O.
What is the InChIKey of (2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile?
The InChIKey is MRYOQRPBYSIKQX-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-6-1-2-8-9(3-6)17-10(11(16)15-8)4-7(14)5-13/h1-3,7,10H,4,14H2,(H,15,16)/t7-,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile?
(2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile has a molecular weight of 251.67 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile is sourced from PubChem (CID 169194431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).