4-azido-1-butyl-2-nitrobenzene

C10H12N4O2 — CID 123790313

IUPAC4-azido-1-butyl-2-nitrobenzene
SMILESCCCCc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O2/c1-2-3-4-8-5-6-9(12-13-11)7-10(8)14(15)16/h5-7H,2-4H2,1H3
InChIKeyMXVPSLCNUROCII-UHFFFAOYSA-N
MW220.23 g/mol
LogP3.88
Rot. Bonds5

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

4-azido-1-butyl-2-nitrobenzene (PubChem CID 123790313) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 4-azido-1-butyl-2-nitrobenzene.

Molecular Properties

Compound Name4-azido-1-butyl-2-nitrobenzene
PubChem CID123790313
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name4-azido-1-butyl-2-nitrobenzene
SMILESCCCCc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O2/c1-2-3-4-8-5-6-9(12-13-11)7-10(8)14(15)16/h5-7H,2-4H2,1H3
InChIKeyMXVPSLCNUROCII-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-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate
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1-azido-4-butyl-2-nitrobenzene
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4-azido-2-methyl-1-nitrobenzene
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4-azido-1-(18F)fluoro-2-nitrobenzene
CID 10607486
(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
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4-azido-2-fluoro-1-nitrobenzene
CID 15088119
N-(4-butyl-3-nitrophenyl)acetamide
CID 71393805
2,4-dibutyl-1-nitrobenzene
CID 11207075
4-butyl-2-chloro-5-nitrophenol
CID 174519541
3-nitro-4-pentylbenzoic acid
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1-(4-azido-2-nitrophenyl)-4-methylpiperidine
CID 169325227

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-butyl-2-nitrobenzene?
The IUPAC name of 4-azido-1-butyl-2-nitrobenzene (CID 123790313) is 4-azido-1-butyl-2-nitrobenzene.
What is the SMILES notation for 4-azido-1-butyl-2-nitrobenzene?
The canonical SMILES for 4-azido-1-butyl-2-nitrobenzene is CCCCc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of 4-azido-1-butyl-2-nitrobenzene?
The InChIKey is MXVPSLCNUROCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-2-3-4-8-5-6-9(12-13-11)7-10(8)14(15)16/h5-7H,2-4H2,1H3.
What are the key properties of 4-azido-1-butyl-2-nitrobenzene?
4-azido-1-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 4-azido-1-butyl-2-nitrobenzene is sourced from PubChem (CID 123790313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).