ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate

C12H12ClNO5 — CID 5325624

IUPACethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate
SMILESCCOC(=O)C1=NOc2cc(OC)cc(Cl)c2[C@H]1O
InChIInChI=1S/C12H12ClNO5/c1-3-18-12(16)10-11(15)9-7(13)4-6(17-2)5-8(9)19-14-10/h4-5,11,15H,3H2,1-2H3/t11-/m1/s1
InChIKeyNCRUIJRVJWIEAH-LLVKDONJSA-N
MW285.68 g/mol
LogP1.69
Rot. Bonds3

About ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate

ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate (PubChem CID 5325624) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate
PubChem CID5325624
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Nameethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate
SMILESCCOC(=O)C1=NOc2cc(OC)cc(Cl)c2[C@H]1O
InChIInChI=1S/C12H12ClNO5/c1-3-18-12(16)10-11(15)9-7(13)4-6(17-2)5-8(9)19-14-10/h4-5,11,15H,3H2,1-2H3/t11-/m1/s1
InChIKeyNCRUIJRVJWIEAH-LLVKDONJSA-N
XLogP1.69
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate?
The IUPAC name of ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate (CID 5325624) is ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate is CCOC(=O)C1=NOc2cc(OC)cc(Cl)c2[C@H]1O.
What is the InChIKey of ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate?
The InChIKey is NCRUIJRVJWIEAH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12ClNO5/c1-3-18-12(16)10-11(15)9-7(13)4-6(17-2)5-8(9)19-14-10/h4-5,11,15H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate?
ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate has a molecular weight of 285.68 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-chloro-4-hydroxy-7-methoxy-4H-1,2-benzoxazine-3-carboxylate is sourced from PubChem (CID 5325624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).