5-methoxy-2-nitro-4-phenyldiazenylaniline

C13H12N4O3 — CID 21393323

IUPAC5-methoxy-2-nitro-4-phenyldiazenylaniline
SMILESCOc1cc(N)c([N+](=O)[O-])cc1/N=N/c1ccccc1
InChIInChI=1S/C13H12N4O3/c1-20-13-7-10(14)12(17(18)19)8-11(13)16-15-9-5-3-2-4-6-9/h2-8H,14H2,1H3/b16-15+
InChIKeyZMLLGARSKQVQLT-FOCLMDBBSA-N
MW272.26 g/mol
LogP3.60
Rot. Bonds4

About 5-methoxy-2-nitro-4-phenyldiazenylaniline

5-methoxy-2-nitro-4-phenyldiazenylaniline (PubChem CID 21393323) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-methoxy-2-nitro-4-phenyldiazenylaniline.

Molecular Properties

Compound Name5-methoxy-2-nitro-4-phenyldiazenylaniline
PubChem CID21393323
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name5-methoxy-2-nitro-4-phenyldiazenylaniline
SMILESCOc1cc(N)c([N+](=O)[O-])cc1/N=N/c1ccccc1
InChIInChI=1S/C13H12N4O3/c1-20-13-7-10(14)12(17(18)19)8-11(13)16-15-9-5-3-2-4-6-9/h2-8H,14H2,1H3/b16-15+
InChIKeyZMLLGARSKQVQLT-FOCLMDBBSA-N
XLogP3.60
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline
CID 88767483
sodium 4-amino-2-methoxy-5-nitrobenzoate
CID 21275767
[4-methoxy-2-[(4-nitrophenyl)diazenyl]-5-phenyldiazenylphenyl]methanol
CID 156681842
5-benzyl-4-methoxy-2-nitroaniline
CID 59627197
CID 57168249
CID 57168249
[3-[(4-amino-2,5-dimethoxyphenyl)diazenyl]phenyl]-trimethylazanium
CID 10915114
[2-(2-nitrophenyl)phenyl]-phenyldiazene
CID 15701872
2-methoxy-4-phenyldiazenylnaphthalen-1-amine
CID 23338736
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751307
(2-nitrophenyl)-phenyldiazene;phenol
CID 20526289
2-[(4-nitrophenyl)diazenyl]aniline
CID 18955864
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-4-phenyldiazenylaniline?
The IUPAC name of 5-methoxy-2-nitro-4-phenyldiazenylaniline (CID 21393323) is 5-methoxy-2-nitro-4-phenyldiazenylaniline.
What is the SMILES notation for 5-methoxy-2-nitro-4-phenyldiazenylaniline?
The canonical SMILES for 5-methoxy-2-nitro-4-phenyldiazenylaniline is COc1cc(N)c([N+](=O)[O-])cc1/N=N/c1ccccc1.
What is the InChIKey of 5-methoxy-2-nitro-4-phenyldiazenylaniline?
The InChIKey is ZMLLGARSKQVQLT-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-20-13-7-10(14)12(17(18)19)8-11(13)16-15-9-5-3-2-4-6-9/h2-8H,14H2,1H3/b16-15+.
What are the key properties of 5-methoxy-2-nitro-4-phenyldiazenylaniline?
5-methoxy-2-nitro-4-phenyldiazenylaniline has a molecular weight of 272.26 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-4-phenyldiazenylaniline is sourced from PubChem (CID 21393323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).