2-chloro-5-prop-1-enylterephthalic acid

C11H9ClO4 — CID 172799910

IUPAC2-chloro-5-prop-1-enylterephthalic acid
SMILESCC=Cc1cc(C(=O)O)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H9ClO4/c1-2-3-6-4-8(11(15)16)9(12)5-7(6)10(13)14/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyQSIUTOKUTGTFJJ-UHFFFAOYSA-N
MW240.64 g/mol
LogP2.77
Rot. Bonds3

About 2-chloro-5-prop-1-enylterephthalic acid

2-chloro-5-prop-1-enylterephthalic acid (PubChem CID 172799910) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is 2-chloro-5-prop-1-enylterephthalic acid.

Molecular Properties

Compound Name2-chloro-5-prop-1-enylterephthalic acid
PubChem CID172799910
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Name2-chloro-5-prop-1-enylterephthalic acid
SMILESCC=Cc1cc(C(=O)O)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H9ClO4/c1-2-3-6-4-8(11(15)16)9(12)5-7(6)10(13)14/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyQSIUTOKUTGTFJJ-UHFFFAOYSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-Dimethylbenzoic acid
CID 12073
2-(4'-Chlorobenzoyl)benzoic acid
CID 66564
3-Chloro-2-methylbenzoic acid
CID 82010
3,5-Dichloro-4-methylbenzoic acid
CID 18533234
1,4-Benzenedicarboxylic acid, 2,5-dichloro-
CID 83739
4-Chlorophthalic acid
CID 6964
5-Chloro-2-methylbenzoic acid
CID 82009
2-Chloro-3-methylbenzoic acid
CID 139879
4-Chloro-2-methylbenzoic acid
CID 348269
2,4-Dimethylbenzoic acid
CID 11897
3-Chloro-4-methylbenzoic Acid
CID 78840
2-Chloro-6-methylbenzoic acid
CID 88870

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-prop-1-enylterephthalic acid?
The IUPAC name of 2-chloro-5-prop-1-enylterephthalic acid (CID 172799910) is 2-chloro-5-prop-1-enylterephthalic acid.
What is the SMILES notation for 2-chloro-5-prop-1-enylterephthalic acid?
The canonical SMILES for 2-chloro-5-prop-1-enylterephthalic acid is CC=Cc1cc(C(=O)O)c(Cl)cc1C(=O)O.
What is the InChIKey of 2-chloro-5-prop-1-enylterephthalic acid?
The InChIKey is QSIUTOKUTGTFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4/c1-2-3-6-4-8(11(15)16)9(12)5-7(6)10(13)14/h2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-chloro-5-prop-1-enylterephthalic acid?
2-chloro-5-prop-1-enylterephthalic acid has a molecular weight of 240.64 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-prop-1-enylterephthalic acid is sourced from PubChem (CID 172799910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).