1-chlorohept-3-yne

C7H11Cl — CID 11434969

IUPAC1-chlorohept-3-yne
SMILESCCCC#CCCCl
InChIInChI=1S/C7H11Cl/c1-2-3-4-5-6-7-8/h2-3,6-7H2,1H3
InChIKeyNMRCJMSYSYBUQO-UHFFFAOYSA-N
MW130.62 g/mol
LogP2.42
Rot. Bonds2

About 1-chlorohept-3-yne

1-chlorohept-3-yne (PubChem CID 11434969) has the molecular formula C7H11Cl and a molecular weight of 130.62 g/mol. Its IUPAC name is 1-chlorohept-3-yne.

Molecular Properties

Compound Name1-chlorohept-3-yne
PubChem CID11434969
Molecular FormulaC7H11Cl
Molecular Weight130.62 g/mol
Exact Mass130.05
IUPAC Name1-chlorohept-3-yne
SMILESCCCC#CCCCl
InChIInChI=1S/C7H11Cl/c1-2-3-4-5-6-7-8/h2-3,6-7H2,1H3
InChIKeyNMRCJMSYSYBUQO-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.62
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,6-dichlorohex-3-yne
CID 15436158
tetradeca-4,9-diyne
CID 173328648
1-chloropentadeca-5,10-diyne
CID 560942
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
benzene;carbon monoxide;chromium;oct-4-yne
CID 134898914
dodeca-4,7-diyne
CID 173074460
1-methoxyhept-3-yne
CID 54126530
hex-2-ynyl(trimethyl)azanium
CID 71317889
1,1-dichlorohex-2-yne
CID 15164826
undec-7-yn-1-ol
CID 10909966
carbon monoxide;cobalt;cobalt(2+);methanone;oct-4-yne
CID 164672549

Frequently Asked Questions

What is the IUPAC name of 1-chlorohept-3-yne?
The IUPAC name of 1-chlorohept-3-yne (CID 11434969) is 1-chlorohept-3-yne.
What is the SMILES notation for 1-chlorohept-3-yne?
The canonical SMILES for 1-chlorohept-3-yne is CCCC#CCCCl.
What is the InChIKey of 1-chlorohept-3-yne?
The InChIKey is NMRCJMSYSYBUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl/c1-2-3-4-5-6-7-8/h2-3,6-7H2,1H3.
What are the key properties of 1-chlorohept-3-yne?
1-chlorohept-3-yne has a molecular weight of 130.62 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohept-3-yne is sourced from PubChem (CID 11434969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).