methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate

C20H18N2O3 — CID 156776253

IUPACmethyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCN2c1cc(C2CC2)ccc1C#N
InChIInChI=1S/C20H18N2O3/c1-24-20(23)15-6-7-17-19(11-15)25-9-8-22(17)18-10-14(13-2-3-13)4-5-16(18)12-21/h4-7,10-11,13H,2-3,8-9H2,1H3
InChIKeyWJBGPMODXLODHO-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.75
Rot. Bonds3

About methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate

methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate (PubChem CID 156776253) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate
PubChem CID156776253
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCN2c1cc(C2CC2)ccc1C#N
InChIInChI=1S/C20H18N2O3/c1-24-20(23)15-6-7-17-19(11-15)25-9-8-22(17)18-10-14(13-2-3-13)4-5-16(18)12-21/h4-7,10-11,13H,2-3,8-9H2,1H3
InChIKeyWJBGPMODXLODHO-UHFFFAOYSA-N
XLogP3.75
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The IUPAC name of methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate (CID 156776253) is methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate is COC(=O)c1ccc2c(c1)OCCN2c1cc(C2CC2)ccc1C#N.
What is the InChIKey of methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The InChIKey is WJBGPMODXLODHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-24-20(23)15-6-7-17-19(11-15)25-9-8-22(17)18-10-14(13-2-3-13)4-5-16(18)12-21/h4-7,10-11,13H,2-3,8-9H2,1H3.
What are the key properties of methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyano-5-cyclopropylphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 156776253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).