4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene

C11H12N4O2 — CID 170485717

IUPAC4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
SMILESCc1ccc(C=CCCN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2/c1-9-5-6-10(8-11(9)15(16)17)4-2-3-7-13-14-12/h2,4-6,8H,3,7H2,1H3
InChIKeyLRTYRVIDZKDMPS-UHFFFAOYSA-N
MW232.24 g/mol
LogP3.62
Rot. Bonds5

About 4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene

4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene (PubChem CID 170485717) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene.

Molecular Properties

Compound Name4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
PubChem CID170485717
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
SMILESCc1ccc(C=CCCN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2/c1-9-5-6-10(8-11(9)15(16)17)4-2-3-7-13-14-12/h2,4-6,8H,3,7H2,1H3
InChIKeyLRTYRVIDZKDMPS-UHFFFAOYSA-N
XLogP3.62
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide
CID 170486190
5-(4-azidobut-1-enyl)-2-nitrobenzaldehyde
CID 170485944
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
CID 170485947
2-(4-azidobut-1-enyl)-4-methyl-5-nitropyridine
CID 170485626
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
4-(3-azidoprop-1-enyl)-2-methyl-6-nitroaniline
CID 169462312
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile
CID 169462311
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
2-azido-1-(4-methyl-3-nitrophenyl)ethanone
CID 98883094
1-methyl-2-nitro-4-(sulfonylmethyl)benzene
CID 156767498

Frequently Asked Questions

What is the IUPAC name of 4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene?
The IUPAC name of 4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene (CID 170485717) is 4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene.
What is the SMILES notation for 4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene?
The canonical SMILES for 4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene is Cc1ccc(C=CCCN=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene?
The InChIKey is LRTYRVIDZKDMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-9-5-6-10(8-11(9)15(16)17)4-2-3-7-13-14-12/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene?
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene has a molecular weight of 232.24 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene is sourced from PubChem (CID 170485717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).