ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate

C16H17NO3 — CID 18788423

IUPACethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(C)c2ccc3ccccc3c2O1
InChIInChI=1S/C16H17NO3/c1-3-19-16(18)14-10-17(2)13-9-8-11-6-4-5-7-12(11)15(13)20-14/h4-9,14H,3,10H2,1-2H3
InChIKeyRPNMTYVDIXBICV-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.60
Rot. Bonds2

About ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate

ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate (PubChem CID 18788423) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate
PubChem CID18788423
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(C)c2ccc3ccccc3c2O1
InChIInChI=1S/C16H17NO3/c1-3-19-16(18)14-10-17(2)13-9-8-11-6-4-5-7-12(11)15(13)20-14/h4-9,14H,3,10H2,1-2H3
InChIKeyRPNMTYVDIXBICV-UHFFFAOYSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate (CID 18788423) is ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate is CCOC(=O)C1CN(C)c2ccc3ccccc3c2O1.
What is the InChIKey of ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate?
The InChIKey is RPNMTYVDIXBICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-19-16(18)14-10-17(2)13-9-8-11-6-4-5-7-12(11)15(13)20-14/h4-9,14H,3,10H2,1-2H3.
What are the key properties of ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate?
ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-2-carboxylate is sourced from PubChem (CID 18788423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).