methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate

C15H13ClN2O3 — CID 67496548

IUPACmethyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1ncccc1Cl)CCO2
InChIInChI=1S/C15H13ClN2O3/c1-20-15(19)10-4-5-13-12(9-10)18(7-8-21-13)14-11(16)3-2-6-17-14/h2-6,9H,7-8H2,1H3
InChIKeyMFEGAKBNOVGGPU-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.05
Rot. Bonds2

About methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate

methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate (PubChem CID 67496548) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate
PubChem CID67496548
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Namemethyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1ncccc1Cl)CCO2
InChIInChI=1S/C15H13ClN2O3/c1-20-15(19)10-4-5-13-12(9-10)18(7-8-21-13)14-11(16)3-2-6-17-14/h2-6,9H,7-8H2,1H3
InChIKeyMFEGAKBNOVGGPU-UHFFFAOYSA-N
XLogP3.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate (CID 67496548) is methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(c1ncccc1Cl)CCO2.
What is the InChIKey of methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The InChIKey is MFEGAKBNOVGGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-20-15(19)10-4-5-13-12(9-10)18(7-8-21-13)14-11(16)3-2-6-17-14/h2-6,9H,7-8H2,1H3.
What are the key properties of methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate has a molecular weight of 304.73 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 67496548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).