N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline

C11H11N5O3 — CID 12513286

IUPACN-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline
SMILESCc1noc(/N=N/Nc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C11H11N5O3/c1-7-8(2)14-19-11(7)13-15-12-9-3-5-10(6-4-9)16(17)18/h3-6H,1-2H3,(H,12,13)
InChIKeyDSNBBIREFDSTJI-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.31
Rot. Bonds4

About N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline

N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline (PubChem CID 12513286) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline
PubChem CID12513286
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC NameN-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline
SMILESCc1noc(/N=N/Nc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C11H11N5O3/c1-7-8(2)14-19-11(7)13-15-12-9-3-5-10(6-4-9)16(17)18/h3-6H,1-2H3,(H,12,13)
InChIKeyDSNBBIREFDSTJI-UHFFFAOYSA-N
XLogP3.31
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

N-[(E)-butylideneamino]-4-nitroaniline
CID 11095804
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide
CID 102468027
N-[(5-bromo-2-pyridinyl)diazenyl]-4-nitroaniline
CID 15535148
N-[1-(5-methyl-1,2-oxazol-3-yl)propan-2-ylideneamino]-4-nitroaniline
CID 165351380
N-[(2-methoxy-4-nitrophenyl)diazenyl]-4-methylaniline
CID 86081155
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(4-nitrophenyl)sulfonylphenyl]propanamide
CID 30932866
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
N-iodo-4-[(4-nitrophenyl)diazenyl]aniline
CID 145350386
(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3524806
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea
CID 157090092

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline?
The IUPAC name of N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline (CID 12513286) is N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline?
The canonical SMILES for N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline is Cc1noc(/N=N/Nc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline?
The InChIKey is DSNBBIREFDSTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-7-8(2)14-19-11(7)13-15-12-9-3-5-10(6-4-9)16(17)18/h3-6H,1-2H3,(H,12,13).
What are the key properties of N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline?
N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline has a molecular weight of 261.24 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethyl-1,2-oxazol-5-yl)diazenyl]-4-nitroaniline is sourced from PubChem (CID 12513286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).