7-bromo-5-chlorohept-6-ynoic acid

C7H8BrClO2 — CID 171642360

IUPAC7-bromo-5-chlorohept-6-ynoic acid
SMILESO=C(O)CCCC(Cl)C#CBr
InChIInChI=1S/C7H8BrClO2/c8-5-4-6(9)2-1-3-7(10)11/h6H,1-3H2,(H,10,11)
InChIKeyBXDSVRPFVQNOHE-UHFFFAOYSA-N
MW239.50 g/mol
LogP2.20
Rot. Bonds4

About 7-bromo-5-chlorohept-6-ynoic acid

7-bromo-5-chlorohept-6-ynoic acid (PubChem CID 171642360) has the molecular formula C7H8BrClO2 and a molecular weight of 239.50 g/mol. Its IUPAC name is 7-bromo-5-chlorohept-6-ynoic acid.

Molecular Properties

Compound Name7-bromo-5-chlorohept-6-ynoic acid
PubChem CID171642360
Molecular FormulaC7H8BrClO2
Molecular Weight239.50 g/mol
Exact Mass237.94
IUPAC Name7-bromo-5-chlorohept-6-ynoic acid
SMILESO=C(O)CCCC(Cl)C#CBr
InChIInChI=1S/C7H8BrClO2/c8-5-4-6(9)2-1-3-7(10)11/h6H,1-3H2,(H,10,11)
InChIKeyBXDSVRPFVQNOHE-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

5,5-dihydroxypentanoic acid
CID 57194054
5-chlorohexanoic acid
CID 18541668
5,5-dibromopentanoic acid
CID 54289064
5-chloro-6-oxohexanoic acid
CID 87845623
6-chloro-6-hydroxyhexanoic acid
CID 175264198
8-chloro-4-oxononanoic acid
CID 56994510
6-chloro-5-hydroxyhexanoic acid
CID 139906420
2-(bromomethyl)hexanedioic acid
CID 18533041
2-isocyanohexanedioic acid
CID 70674090
6,6-dibromohexanoic acid
CID 87666257
5-isothiocyanatohexanoic acid
CID 87482879
chloromethane;pentanedioic acid
CID 159659659

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-chlorohept-6-ynoic acid?
The IUPAC name of 7-bromo-5-chlorohept-6-ynoic acid (CID 171642360) is 7-bromo-5-chlorohept-6-ynoic acid.
What is the SMILES notation for 7-bromo-5-chlorohept-6-ynoic acid?
The canonical SMILES for 7-bromo-5-chlorohept-6-ynoic acid is O=C(O)CCCC(Cl)C#CBr.
What is the InChIKey of 7-bromo-5-chlorohept-6-ynoic acid?
The InChIKey is BXDSVRPFVQNOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClO2/c8-5-4-6(9)2-1-3-7(10)11/h6H,1-3H2,(H,10,11).
What are the key properties of 7-bromo-5-chlorohept-6-ynoic acid?
7-bromo-5-chlorohept-6-ynoic acid has a molecular weight of 239.50 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-chlorohept-6-ynoic acid is sourced from PubChem (CID 171642360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).