1-phenylbut-3-yn-2-yl hypochlorite

C10H9ClO — CID 135318909

IUPAC1-phenylbut-3-yn-2-yl hypochlorite
SMILESC#CC(Cc1ccccc1)OCl
InChIInChI=1S/C10H9ClO/c1-2-10(12-11)8-9-6-4-3-5-7-9/h1,3-7,10H,8H2
InChIKeyMVNMRMAJMWNTQT-UHFFFAOYSA-N
MW180.63 g/mol
LogP2.40
Rot. Bonds3

About 1-phenylbut-3-yn-2-yl hypochlorite

1-phenylbut-3-yn-2-yl hypochlorite (PubChem CID 135318909) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is 1-phenylbut-3-yn-2-yl hypochlorite.

Molecular Properties

Compound Name1-phenylbut-3-yn-2-yl hypochlorite
PubChem CID135318909
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name1-phenylbut-3-yn-2-yl hypochlorite
SMILESC#CC(Cc1ccccc1)OCl
InChIInChI=1S/C10H9ClO/c1-2-10(12-11)8-9-6-4-3-5-7-9/h1,3-7,10H,8H2
InChIKeyMVNMRMAJMWNTQT-UHFFFAOYSA-N
XLogP2.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylperoxybut-3-ynylbenzene
CID 135319292
methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
CID 102510278
1-phenylbut-3-yn-2-yl pent-4-enoate
CID 71907534
[(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene
CID 102142302
1-phenylpent-4-yne-2,3-diol
CID 54350652
(4R)-4-amino-5-phenylpent-1-yn-3-ol
CID 164658344
[(2R)-2-chloro-2-[(1S)-1-chloro-2-phenylethoxy]ethyl]benzene
CID 98043941
2-benzylbut-3-ynyl hydrogen carbonate
CID 87649031
5-phenylpent-1-yn-3-yl acetate
CID 10035749
prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 42637951
1-(trifluoromethyl)-4-[2-[1-[4-(trifluoromethyl)phenyl]but-3-yn-2-yloxy]but-3-ynyl]benzene
CID 118536884
1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene
CID 134967057

Frequently Asked Questions

What is the IUPAC name of 1-phenylbut-3-yn-2-yl hypochlorite?
The IUPAC name of 1-phenylbut-3-yn-2-yl hypochlorite (CID 135318909) is 1-phenylbut-3-yn-2-yl hypochlorite.
What is the SMILES notation for 1-phenylbut-3-yn-2-yl hypochlorite?
The canonical SMILES for 1-phenylbut-3-yn-2-yl hypochlorite is C#CC(Cc1ccccc1)OCl.
What is the InChIKey of 1-phenylbut-3-yn-2-yl hypochlorite?
The InChIKey is MVNMRMAJMWNTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO/c1-2-10(12-11)8-9-6-4-3-5-7-9/h1,3-7,10H,8H2.
What are the key properties of 1-phenylbut-3-yn-2-yl hypochlorite?
1-phenylbut-3-yn-2-yl hypochlorite has a molecular weight of 180.63 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbut-3-yn-2-yl hypochlorite is sourced from PubChem (CID 135318909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).