(5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

C14H11ClN2O3 — CID 156907350

IUPAC(5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
SMILESO=C(Oc1cncc(Cl)c1)c1cccc2c1OCCN2
InChIInChI=1S/C14H11ClN2O3/c15-9-6-10(8-16-7-9)20-14(18)11-2-1-3-12-13(11)19-5-4-17-12/h1-3,6-8,17H,4-5H2
InChIKeyTTYBEHOANQHEHY-UHFFFAOYSA-N
MW290.71 g/mol
LogP2.76
Rot. Bonds2

About (5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

(5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate (PubChem CID 156907350) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
PubChem CID156907350
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name(5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
SMILESO=C(Oc1cncc(Cl)c1)c1cccc2c1OCCN2
InChIInChI=1S/C14H11ClN2O3/c15-9-6-10(8-16-7-9)20-14(18)11-2-1-3-12-13(11)19-5-4-17-12/h1-3,6-8,17H,4-5H2
InChIKeyTTYBEHOANQHEHY-UHFFFAOYSA-N
XLogP2.76
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
The IUPAC name of (5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate (CID 156907350) is (5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for (5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for (5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate is O=C(Oc1cncc(Cl)c1)c1cccc2c1OCCN2.
What is the InChIKey of (5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
The InChIKey is TTYBEHOANQHEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c15-9-6-10(8-16-7-9)20-14(18)11-2-1-3-12-13(11)19-5-4-17-12/h1-3,6-8,17H,4-5H2.
What are the key properties of (5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
(5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate has a molecular weight of 290.71 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl) 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 156907350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).