7-ethynylnaphthalene-1,6-dicarboxylic acid

C14H8O4 — CID 22140191

IUPAC7-ethynylnaphthalene-1,6-dicarboxylic acid
SMILESC#Cc1cc2c(C(=O)O)cccc2cc1C(=O)O
InChIInChI=1S/C14H8O4/c1-2-8-6-11-9(7-12(8)14(17)18)4-3-5-10(11)13(15)16/h1,3-7H,(H,15,16)(H,17,18)
InChIKeyWTNGQIXDLCJHQL-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.22
Rot. Bonds2

About 7-ethynylnaphthalene-1,6-dicarboxylic acid

7-ethynylnaphthalene-1,6-dicarboxylic acid (PubChem CID 22140191) has the molecular formula C14H8O4 and a molecular weight of 240.21 g/mol. Its IUPAC name is 7-ethynylnaphthalene-1,6-dicarboxylic acid.

Molecular Properties

Compound Name7-ethynylnaphthalene-1,6-dicarboxylic acid
PubChem CID22140191
Molecular FormulaC14H8O4
Molecular Weight240.21 g/mol
Exact Mass240.04
IUPAC Name7-ethynylnaphthalene-1,6-dicarboxylic acid
SMILESC#Cc1cc2c(C(=O)O)cccc2cc1C(=O)O
InChIInChI=1S/C14H8O4/c1-2-8-6-11-9(7-12(8)14(17)18)4-3-5-10(11)13(15)16/h1,3-7H,(H,15,16)(H,17,18)
InChIKeyWTNGQIXDLCJHQL-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-ethynylnaphthalene-1-carboxylic acid
CID 22338976
7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid
CID 141049159
6,7-difluoronaphthalene-1-carboxylic acid
CID 10856682
6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid
CID 71368788
5-iodoanthracene-1-carboxylic acid
CID 139609518
6-cyanonaphthalene-1-carboxylic acid
CID 22622245
5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid
CID 88959445
3-ethynyl-2-propan-2-yloxybenzoic acid
CID 87613067
6-chloronaphthalene-1-carboxylic acid
CID 13288328
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
naphthalene-1,2,4,8-tetracarboxylic acid
CID 21270256

Frequently Asked Questions

What is the IUPAC name of 7-ethynylnaphthalene-1,6-dicarboxylic acid?
The IUPAC name of 7-ethynylnaphthalene-1,6-dicarboxylic acid (CID 22140191) is 7-ethynylnaphthalene-1,6-dicarboxylic acid.
What is the SMILES notation for 7-ethynylnaphthalene-1,6-dicarboxylic acid?
The canonical SMILES for 7-ethynylnaphthalene-1,6-dicarboxylic acid is C#Cc1cc2c(C(=O)O)cccc2cc1C(=O)O.
What is the InChIKey of 7-ethynylnaphthalene-1,6-dicarboxylic acid?
The InChIKey is WTNGQIXDLCJHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4/c1-2-8-6-11-9(7-12(8)14(17)18)4-3-5-10(11)13(15)16/h1,3-7H,(H,15,16)(H,17,18).
What are the key properties of 7-ethynylnaphthalene-1,6-dicarboxylic acid?
7-ethynylnaphthalene-1,6-dicarboxylic acid has a molecular weight of 240.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynylnaphthalene-1,6-dicarboxylic acid is sourced from PubChem (CID 22140191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).