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

C14H12ClN3O — CID 102101226

IUPAC(2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine
SMILESC[C@@H]1Oc2ccc(Cl)cc2N=C1Nc1cccnc1
InChIInChI=1S/C14H12ClN3O/c1-9-14(17-11-3-2-6-16-8-11)18-12-7-10(15)4-5-13(12)19-9/h2-9H,1H3,(H,17,18)/t9-/m0/s1
InChIKeyRBFMWZHOAGBXGH-VIFPVBQESA-N
MW273.72 g/mol
LogP3.66
Rot. Bonds1

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

(2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine (PubChem CID 102101226) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is (2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine.

Molecular Properties

Compound Name(2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine
PubChem CID102101226
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name(2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine
SMILESC[C@@H]1Oc2ccc(Cl)cc2N=C1Nc1cccnc1
InChIInChI=1S/C14H12ClN3O/c1-9-14(17-11-3-2-6-16-8-11)18-12-7-10(15)4-5-13(12)19-9/h2-9H,1H3,(H,17,18)/t9-/m0/s1
InChIKeyRBFMWZHOAGBXGH-VIFPVBQESA-N
XLogP3.66
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine?
The IUPAC name of (2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine (CID 102101226) is (2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine.
What is the SMILES notation for (2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine?
The canonical SMILES for (2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine is C[C@@H]1Oc2ccc(Cl)cc2N=C1Nc1cccnc1.
What is the InChIKey of (2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine?
The InChIKey is RBFMWZHOAGBXGH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-9-14(17-11-3-2-6-16-8-11)18-12-7-10(15)4-5-13(12)19-9/h2-9H,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine?
(2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine has a molecular weight of 273.72 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine is sourced from PubChem (CID 102101226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).