1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone

C11H10N4O3 — CID 124527897

IUPAC1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone
SMILESCC(=O)[C@]1(/N=N/c2cccc([N+](=O)[O-])c2)N=C1C
InChIInChI=1S/C11H10N4O3/c1-7-11(12-7,8(2)16)14-13-9-4-3-5-10(6-9)15(17)18/h3-6H,1-2H3/b14-13+/t11-/m0/s1
InChIKeyVBMBWTGDRXAKGT-JKJHPVACSA-N
MW246.23 g/mol
LogP2.44
Rot. Bonds4

About 1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone

1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone (PubChem CID 124527897) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone
PubChem CID124527897
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone
SMILESCC(=O)[C@]1(/N=N/c2cccc([N+](=O)[O-])c2)N=C1C
InChIInChI=1S/C11H10N4O3/c1-7-11(12-7,8(2)16)14-13-9-4-3-5-10(6-9)15(17)18/h3-6H,1-2H3/b14-13+/t11-/m0/s1
InChIKeyVBMBWTGDRXAKGT-JKJHPVACSA-N
XLogP2.44
TPSA97.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(3-nitrophenyl)diazene
CID 10858607
2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine
CID 71664215
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 13196027
2-(3-nitrophenyl)guanidine
CID 15667866
[2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid
CID 175514335
N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline
CID 4008195
[2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid
CID 91466132
1-methyl-3-nitrobenzene
CID 7422
1,3-dimethyl-N-[(3-nitrophenyl)diazenyl]imidazol-2-imine
CID 139086961
[1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene
CID 27518071

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone (CID 124527897) is 1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone is CC(=O)[C@]1(/N=N/c2cccc([N+](=O)[O-])c2)N=C1C.
What is the InChIKey of 1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone?
The InChIKey is VBMBWTGDRXAKGT-JKJHPVACSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-7-11(12-7,8(2)16)14-13-9-4-3-5-10(6-9)15(17)18/h3-6H,1-2H3/b14-13+/t11-/m0/s1.
What are the key properties of 1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone?
1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone has a molecular weight of 246.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone is sourced from PubChem (CID 124527897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).