3-(4-methylphenyl)-2-phenylazirine-2-carboxamide

C16H14N2O — CID 101078186

IUPAC3-(4-methylphenyl)-2-phenylazirine-2-carboxamide
SMILESCc1ccc(C2=NC2(C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O/c1-11-7-9-12(10-8-11)14-16(18-14,15(17)19)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19)
InChIKeyAEVXIEZXMHHMKP-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.18
Rot. Bonds3

About 3-(4-methylphenyl)-2-phenylazirine-2-carboxamide

3-(4-methylphenyl)-2-phenylazirine-2-carboxamide (PubChem CID 101078186) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-phenylazirine-2-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-phenylazirine-2-carboxamide
PubChem CID101078186
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-(4-methylphenyl)-2-phenylazirine-2-carboxamide
SMILESCc1ccc(C2=NC2(C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O/c1-11-7-9-12(10-8-11)14-16(18-14,15(17)19)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19)
InChIKeyAEVXIEZXMHHMKP-UHFFFAOYSA-N
XLogP2.18
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methyl-2-phenylazirin-2-yl)ethanone
CID 101479142
ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate
CID 101194388
amino(oxo)methanesulfinate;toluene
CID 174496429
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
carbonic acid;1,4-xylene
CID 89415214
5-methyl-6-(4-methylphenyl)-3-phenylpyridazine-4-carboxamide
CID 175967812
bis(carbamothioic S-acid);methane;methanol;toluene
CID 173458221
acetic acid;guanidine;toluene
CID 160673337
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
ethyl 3-benzyl-2-phenylazirine-2-carboxylate
CID 101479144
5-(4-methylphenyl)-6-phenyl-2H-1,2,4-triazine-3,5-diamine
CID 71236552
ethyl 1,3-diphenylisoindole-1-carboxylate
CID 169091992

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-phenylazirine-2-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-2-phenylazirine-2-carboxamide (CID 101078186) is 3-(4-methylphenyl)-2-phenylazirine-2-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-2-phenylazirine-2-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-2-phenylazirine-2-carboxamide is Cc1ccc(C2=NC2(C(N)=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-phenylazirine-2-carboxamide?
The InChIKey is AEVXIEZXMHHMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-11-7-9-12(10-8-11)14-16(18-14,15(17)19)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19).
What are the key properties of 3-(4-methylphenyl)-2-phenylazirine-2-carboxamide?
3-(4-methylphenyl)-2-phenylazirine-2-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-phenylazirine-2-carboxamide is sourced from PubChem (CID 101078186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).