1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene

C12H12ClN3 — CID 141454336

IUPAC1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene
SMILESCC(C)(C)C#Cc1cc(Cl)ccc1N=[N+]=[N-]
InChIInChI=1S/C12H12ClN3/c1-12(2,3)7-6-9-8-10(13)4-5-11(9)15-16-14/h4-5,8H,1-3H3
InChIKeyRIMJRJLRFDSMRR-UHFFFAOYSA-N
MW233.70 g/mol
LogP4.68
Rot. Bonds1

About 1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene

1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene (PubChem CID 141454336) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene.

Molecular Properties

Compound Name1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene
PubChem CID141454336
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene
SMILESCC(C)(C)C#Cc1cc(Cl)ccc1N=[N+]=[N-]
InChIInChI=1S/C12H12ClN3/c1-12(2,3)7-6-9-8-10(13)4-5-11(9)15-16-14/h4-5,8H,1-3H3
InChIKeyRIMJRJLRFDSMRR-UHFFFAOYSA-N
XLogP4.68
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-azido-5-chlorobenzenethiol
CID 150684817
4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol
CID 23006409
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 130019487
4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene
CID 130055932
1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene
CID 177336564
2-azido-4-chloro-N,N-dimethylbenzamide
CID 169324899
2-azido-4-chlorobenzenecarbothioamide
CID 169326578
2-(2-azido-5-chlorophenyl)-1,3-dithiane
CID 53354897
N-(2-azido-4-chlorophenyl)-2-methylpropanamide
CID 169325352
1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
CID 169050200
4-(2-azido-5-chlorophenyl)-5-chloro-1H-pyridazin-6-one
CID 172555211

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene?
The IUPAC name of 1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene (CID 141454336) is 1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene.
What is the SMILES notation for 1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene?
The canonical SMILES for 1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene is CC(C)(C)C#Cc1cc(Cl)ccc1N=[N+]=[N-].
What is the InChIKey of 1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene?
The InChIKey is RIMJRJLRFDSMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-12(2,3)7-6-9-8-10(13)4-5-11(9)15-16-14/h4-5,8H,1-3H3.
What are the key properties of 1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene?
1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene has a molecular weight of 233.70 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene is sourced from PubChem (CID 141454336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).