N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline

C13H11N5O4 — CID 4008195

IUPACN-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline
SMILESCN(/N=N/c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O4/c1-16(11-5-3-7-13(9-11)18(21)22)15-14-10-4-2-6-12(8-10)17(19)20/h2-9H,1H3/b15-14+
InChIKeyHZAKFGZJEPYHIC-CCEZHUSRSA-N
MW301.26 g/mol
LogP3.64
Rot. Bonds5

About N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline

N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline (PubChem CID 4008195) has the molecular formula C13H11N5O4 and a molecular weight of 301.26 g/mol. Its IUPAC name is N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline.

Molecular Properties

Compound NameN-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline
PubChem CID4008195
Molecular FormulaC13H11N5O4
Molecular Weight301.26 g/mol
Exact Mass301.08
IUPAC NameN-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline
SMILESCN(/N=N/c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O4/c1-16(11-5-3-7-13(9-11)18(21)22)15-14-10-4-2-6-12(8-10)17(19)20/h2-9H,1H3/b15-14+
InChIKeyHZAKFGZJEPYHIC-CCEZHUSRSA-N
XLogP3.64
TPSA114.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.64
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
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CID 2859290
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CID 119097534
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
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CID 525880
1,3-dimethyl-N-[(3-nitrophenyl)diazenyl]imidazol-2-imine
CID 139086961
2-(3-nitrophenyl)guanidine
CID 15667866
N-tert-butyl-N-(3-nitrophenyl)formamide
CID 3270613
N-methyl-N-(3-nitrophenyl)butanamide
CID 12033690
1-azido-3-nitrobenzene;hydrofluoride
CID 161250805
2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine
CID 71664215
1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone
CID 124527897

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline?
The IUPAC name of N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline (CID 4008195) is N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline.
What is the SMILES notation for N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline?
The canonical SMILES for N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline is CN(/N=N/c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline?
The InChIKey is HZAKFGZJEPYHIC-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H11N5O4/c1-16(11-5-3-7-13(9-11)18(21)22)15-14-10-4-2-6-12(8-10)17(19)20/h2-9H,1H3/b15-14+.
What are the key properties of N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline?
N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline has a molecular weight of 301.26 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline is sourced from PubChem (CID 4008195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).