2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C16H16N4O — CID 51039263

IUPAC2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(N)c(C#N)c2n1CCC2
InChIInChI=1S/C16H16N4O/c1-10-5-2-3-6-12(10)19-16(21)15-14(18)11(9-17)13-7-4-8-20(13)15/h2-3,5-6H,4,7-8,18H2,1H3,(H,19,21)
InChIKeyOXDFRWFIMVSHOW-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.45
Rot. Bonds2

About 2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 51039263) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID51039263
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(N)c(C#N)c2n1CCC2
InChIInChI=1S/C16H16N4O/c1-10-5-2-3-6-12(10)19-16(21)15-14(18)11(9-17)13-7-4-8-20(13)15/h2-3,5-6H,4,7-8,18H2,1H3,(H,19,21)
InChIKeyOXDFRWFIMVSHOW-UHFFFAOYSA-N
XLogP2.45
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 51039263) is 2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1ccccc1NC(=O)c1c(N)c(C#N)c2n1CCC2.
What is the InChIKey of 2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is OXDFRWFIMVSHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-10-5-2-3-6-12(10)19-16(21)15-14(18)11(9-17)13-7-4-8-20(13)15/h2-3,5-6H,4,7-8,18H2,1H3,(H,19,21).
What are the key properties of 2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 51039263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).