1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene

C11H12ClN3 — CID 170484805

IUPAC1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene
SMILESCc1cc(Cl)cc(C=CCCN=[N+]=[N-])c1
InChIInChI=1S/C11H12ClN3/c1-9-6-10(8-11(12)7-9)4-2-3-5-14-15-13/h2,4,6-8H,3,5H2,1H3
InChIKeyMCDHEMNLLRKOJD-UHFFFAOYSA-N
MW221.69 g/mol
LogP4.36
Rot. Bonds4

About 1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene

1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene (PubChem CID 170484805) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene.

Molecular Properties

Compound Name1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene
PubChem CID170484805
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene
SMILESCc1cc(Cl)cc(C=CCCN=[N+]=[N-])c1
InChIInChI=1S/C11H12ClN3/c1-9-6-10(8-11(12)7-9)4-2-3-5-14-15-13/h2,4,6-8H,3,5H2,1H3
InChIKeyMCDHEMNLLRKOJD-UHFFFAOYSA-N
XLogP4.36
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene
CID 170486314
5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine
CID 170485000
5-(4-azidobut-1-enyl)-2-methoxy-3-methylpyridine
CID 170485359
2-(4-azidobut-1-enyl)-3,5-dimethylpyridine
CID 170484989
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene
CID 170485757
1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
CID 170485144
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
6-(4-azidobut-1-enyl)-1H-indole-2,3-dione
CID 170486018
3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline
CID 170485890
6-(4-azidobut-1-enyl)-2-methyl-1,3-benzoxazole
CID 170485478

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene?
The IUPAC name of 1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene (CID 170484805) is 1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene.
What is the SMILES notation for 1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene?
The canonical SMILES for 1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene is Cc1cc(Cl)cc(C=CCCN=[N+]=[N-])c1.
What is the InChIKey of 1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene?
The InChIKey is MCDHEMNLLRKOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-9-6-10(8-11(12)7-9)4-2-3-5-14-15-13/h2,4,6-8H,3,5H2,1H3.
What are the key properties of 1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene?
1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene has a molecular weight of 221.69 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene is sourced from PubChem (CID 170484805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).