1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile

C20H25N3O — CID 141028612

IUPAC1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile
SMILESCC1Nc2ccc(-c3ccc(C#N)n3C(C)(C)C)cc2C(C)(C)O1
InChIInChI=1S/C20H25N3O/c1-13-22-17-9-7-14(11-16(17)20(5,6)24-13)18-10-8-15(12-21)23(18)19(2,3)4/h7-11,13,22H,1-6H3
InChIKeyYTIDGULCRPQLME-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.80
Rot. Bonds1

About 1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile

1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile (PubChem CID 141028612) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile
PubChem CID141028612
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile
SMILESCC1Nc2ccc(-c3ccc(C#N)n3C(C)(C)C)cc2C(C)(C)O1
InChIInChI=1S/C20H25N3O/c1-13-22-17-9-7-14(11-16(17)20(5,6)24-13)18-10-8-15(12-21)23(18)19(2,3)4/h7-11,13,22H,1-6H3
InChIKeyYTIDGULCRPQLME-UHFFFAOYSA-N
XLogP4.80
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile (CID 141028612) is 1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile is CC1Nc2ccc(-c3ccc(C#N)n3C(C)(C)C)cc2C(C)(C)O1.
What is the InChIKey of 1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile?
The InChIKey is YTIDGULCRPQLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-13-22-17-9-7-14(11-16(17)20(5,6)24-13)18-10-8-15(12-21)23(18)19(2,3)4/h7-11,13,22H,1-6H3.
What are the key properties of 1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile?
1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile has a molecular weight of 323.44 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 141028612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).