benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C16H14ClNO3 — CID 86287947

IUPACbenzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNO3/c17-13-6-7-15-14(10-13)18(8-9-20-15)16(19)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyXKPCUMPCHHOCAJ-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.88
Rot. Bonds2

About benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate

benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 86287947) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID86287947
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Namebenzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNO3/c17-13-6-7-15-14(10-13)18(8-9-20-15)16(19)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyXKPCUMPCHHOCAJ-UHFFFAOYSA-N
XLogP3.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 86287947) is benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate is O=C(OCc1ccccc1)N1CCOc2ccc(Cl)cc21.
What is the InChIKey of benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is XKPCUMPCHHOCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-13-6-7-15-14(10-13)18(8-9-20-15)16(19)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2.
What are the key properties of benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 303.75 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 86287947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).