1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole

C15H10N6O2 — CID 154719238

IUPAC1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2[C@H]2N=C2c2ccccc2)cc1
InChIInChI=1S/C15H10N6O2/c22-21(23)12-8-6-11(7-9-12)20-15(17-18-19-20)14-13(16-14)10-4-2-1-3-5-10/h1-9,14H/t14-/m0/s1
InChIKeyKYULDZFTCBATEF-AWEZNQCLSA-N
MW306.29 g/mol
LogP2.11
Rot. Bonds4

About 1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole

1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole (PubChem CID 154719238) has the molecular formula C15H10N6O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole
PubChem CID154719238
Molecular FormulaC15H10N6O2
Molecular Weight306.29 g/mol
Exact Mass306.09
IUPAC Name1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2[C@H]2N=C2c2ccccc2)cc1
InChIInChI=1S/C15H10N6O2/c22-21(23)12-8-6-11(7-9-12)20-15(17-18-19-20)14-13(16-14)10-4-2-1-3-5-10/h1-9,14H/t14-/m0/s1
InChIKeyKYULDZFTCBATEF-AWEZNQCLSA-N
XLogP2.11
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole
CID 71813569
5-(2,2-diphenylethenyl)-1-(4-nitrophenyl)tetrazole
CID 122207433
5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole
CID 19935790
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
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CID 101223337
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
5-(3-nitrophenoxy)-1-phenyltetrazole
CID 2833287
5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole
CID 90683201
(2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 75539302
arsane;nitrobenzene
CID 174282180

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole?
The IUPAC name of 1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole (CID 154719238) is 1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole?
The canonical SMILES for 1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole is O=[N+]([O-])c1ccc(-n2nnnc2[C@H]2N=C2c2ccccc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole?
The InChIKey is KYULDZFTCBATEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H10N6O2/c22-21(23)12-8-6-11(7-9-12)20-15(17-18-19-20)14-13(16-14)10-4-2-1-3-5-10/h1-9,14H/t14-/m0/s1.
What are the key properties of 1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole?
1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole has a molecular weight of 306.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole is sourced from PubChem (CID 154719238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).