N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide

C17H15ClN2O — CID 177492876

IUPACN-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1(Cl)N=C1c1ccccc1
InChIInChI=1S/C17H15ClN2O/c1-20(12-13-8-4-2-5-9-13)16(21)17(18)15(19-17)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKeyHXJZLXIZBFOMRT-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.08
Rot. Bonds4

About N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide

N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide (PubChem CID 177492876) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide
PubChem CID177492876
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC NameN-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1(Cl)N=C1c1ccccc1
InChIInChI=1S/C17H15ClN2O/c1-20(12-13-8-4-2-5-9-13)16(21)17(18)15(19-17)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKeyHXJZLXIZBFOMRT-UHFFFAOYSA-N
XLogP3.08
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide?
The IUPAC name of N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide (CID 177492876) is N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide.
What is the SMILES notation for N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide?
The canonical SMILES for N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide is CN(Cc1ccccc1)C(=O)C1(Cl)N=C1c1ccccc1.
What is the InChIKey of N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide?
The InChIKey is HXJZLXIZBFOMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-20(12-13-8-4-2-5-9-13)16(21)17(18)15(19-17)14-10-6-3-7-11-14/h2-11H,12H2,1H3.
What are the key properties of N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide?
N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide has a molecular weight of 298.77 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-methyl-3-phenylazirine-2-carboxamide is sourced from PubChem (CID 177492876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).