methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C15H17N3O3 — CID 143417197

IUPACmethyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESC=C(C)C(C#N)N1CCOc2ccc(NC(=O)OC)cc21
InChIInChI=1S/C15H17N3O3/c1-10(2)13(9-16)18-6-7-21-14-5-4-11(8-12(14)18)17-15(19)20-3/h4-5,8,13H,1,6-7H2,2-3H3,(H,17,19)
InChIKeyVVMFSPUWYITPCF-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.53
Rot. Bonds3

About methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 143417197) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID143417197
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESC=C(C)C(C#N)N1CCOc2ccc(NC(=O)OC)cc21
InChIInChI=1S/C15H17N3O3/c1-10(2)13(9-16)18-6-7-21-14-5-4-11(8-12(14)18)17-15(19)20-3/h4-5,8,13H,1,6-7H2,2-3H3,(H,17,19)
InChIKeyVVMFSPUWYITPCF-UHFFFAOYSA-N
XLogP2.53
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 143417197) is methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is C=C(C)C(C#N)N1CCOc2ccc(NC(=O)OC)cc21.
What is the InChIKey of methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is VVMFSPUWYITPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(2)13(9-16)18-6-7-21-14-5-4-11(8-12(14)18)17-15(19)20-3/h4-5,8,13H,1,6-7H2,2-3H3,(H,17,19).
What are the key properties of methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 287.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(1-cyano-2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 143417197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).