1-azido-4-butyl-2-nitrobenzene

C10H12N4O2 — CID 150606918

IUPAC1-azido-4-butyl-2-nitrobenzene
SMILESCCCCc1ccc(N=[N+]=[N-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N4O2/c1-2-3-4-8-5-6-9(12-13-11)10(7-8)14(15)16/h5-7H,2-4H2,1H3
InChIKeyITBLSMBXSKWJKZ-UHFFFAOYSA-N
MW220.23 g/mol
LogP3.88
Rot. Bonds5

About 1-azido-4-butyl-2-nitrobenzene

1-azido-4-butyl-2-nitrobenzene (PubChem CID 150606918) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-azido-4-butyl-2-nitrobenzene.

Molecular Properties

Compound Name1-azido-4-butyl-2-nitrobenzene
PubChem CID150606918
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name1-azido-4-butyl-2-nitrobenzene
SMILESCCCCc1ccc(N=[N+]=[N-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N4O2/c1-2-3-4-8-5-6-9(12-13-11)10(7-8)14(15)16/h5-7H,2-4H2,1H3
InChIKeyITBLSMBXSKWJKZ-UHFFFAOYSA-N
XLogP3.88
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

4-azido-1-butyl-2-nitrobenzene
CID 123790313
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
2,4-dibutyl-1-nitrobenzene
CID 11207075
4-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
2-nitro-4-octadecylphenol
CID 19847264
2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
CID 135708768
2-(4-butyl-2-nitrophenyl)furan
CID 168524592
N-(4-butyl-2-nitrophenyl)-2-chloropropanamide
CID 11580076
(4-azido-3-nitrophenoxy)-tert-butyl-dimethylsilane
CID 150996443
5-butyl-2,3-dinitrophenol
CID 101292284
N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370021
4-butyl-2-(5-butyl-2-nitrosophenyl)-1-nitrosobenzene
CID 121286154

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-butyl-2-nitrobenzene?
The IUPAC name of 1-azido-4-butyl-2-nitrobenzene (CID 150606918) is 1-azido-4-butyl-2-nitrobenzene.
What is the SMILES notation for 1-azido-4-butyl-2-nitrobenzene?
The canonical SMILES for 1-azido-4-butyl-2-nitrobenzene is CCCCc1ccc(N=[N+]=[N-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-azido-4-butyl-2-nitrobenzene?
The InChIKey is ITBLSMBXSKWJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-2-3-4-8-5-6-9(12-13-11)10(7-8)14(15)16/h5-7H,2-4H2,1H3.
What are the key properties of 1-azido-4-butyl-2-nitrobenzene?
1-azido-4-butyl-2-nitrobenzene has a molecular weight of 220.23 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-butyl-2-nitrobenzene is sourced from PubChem (CID 150606918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).