1-(4-diazobutyl)-2-nitrobenzene

C10H11N3O2 — CID 54493159

IUPAC1-(4-diazobutyl)-2-nitrobenzene
SMILES[N-]=[N+]=CCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O2/c11-12-8-4-3-6-9-5-1-2-7-10(9)13(14)15/h1-2,5,7-8H,3-4,6H2
InChIKeyXXEYZJYWZFJYNC-UHFFFAOYSA-N
MW205.22 g/mol
LogP2.22
Rot. Bonds5

About 1-(4-diazobutyl)-2-nitrobenzene

1-(4-diazobutyl)-2-nitrobenzene (PubChem CID 54493159) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 1-(4-diazobutyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-diazobutyl)-2-nitrobenzene
PubChem CID54493159
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name1-(4-diazobutyl)-2-nitrobenzene
SMILES[N-]=[N+]=CCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O2/c11-12-8-4-3-6-9-5-1-2-7-10(9)13(14)15/h1-2,5,7-8H,3-4,6H2
InChIKeyXXEYZJYWZFJYNC-UHFFFAOYSA-N
XLogP2.22
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-diazoethyl)-2-nitrobenzene
CID 54383408
3-(2-nitrophenyl)propan-1-amine
CID 15715793
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
3-(2-nitrophenyl)propyl prop-2-enoate
CID 70496530
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
(2-nitrophenyl)methanol
CID 11923
1-(2-nitrophenyl)heptan-4-one
CID 63061957
N-benzyl-4-(2-nitrophenyl)butanamide
CID 118501248
1-(4-bromoheptyl)-2-nitrobenzene
CID 55219833
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methoxymethanamine
CID 175012109

Frequently Asked Questions

What is the IUPAC name of 1-(4-diazobutyl)-2-nitrobenzene?
The IUPAC name of 1-(4-diazobutyl)-2-nitrobenzene (CID 54493159) is 1-(4-diazobutyl)-2-nitrobenzene.
What is the SMILES notation for 1-(4-diazobutyl)-2-nitrobenzene?
The canonical SMILES for 1-(4-diazobutyl)-2-nitrobenzene is [N-]=[N+]=CCCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-diazobutyl)-2-nitrobenzene?
The InChIKey is XXEYZJYWZFJYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c11-12-8-4-3-6-9-5-1-2-7-10(9)13(14)15/h1-2,5,7-8H,3-4,6H2.
What are the key properties of 1-(4-diazobutyl)-2-nitrobenzene?
1-(4-diazobutyl)-2-nitrobenzene has a molecular weight of 205.22 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-diazobutyl)-2-nitrobenzene is sourced from PubChem (CID 54493159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).