benzene;naphthalene-1,8-dicarboxylic acid

C18H14O4 — CID 174823001

IUPACbenzene;naphthalene-1,8-dicarboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)O)c12.c1ccccc1
InChIInChI=1S/C12H8O4.C6H6/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16;1-2-4-6-5-3-1/h1-6H,(H,13,14)(H,15,16);1-6H
InChIKeyHVQNHSYOCMEMMS-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.92
Rot. Bonds2

About benzene;naphthalene-1,8-dicarboxylic acid

benzene;naphthalene-1,8-dicarboxylic acid (PubChem CID 174823001) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is benzene;naphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Namebenzene;naphthalene-1,8-dicarboxylic acid
PubChem CID174823001
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Namebenzene;naphthalene-1,8-dicarboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)O)c12.c1ccccc1
InChIInChI=1S/C12H8O4.C6H6/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16;1-2-4-6-5-3-1/h1-6H,(H,13,14)(H,15,16);1-6H
InChIKeyHVQNHSYOCMEMMS-UHFFFAOYSA-N
XLogP3.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
8-(pyrrolidine-1-carbonyl)naphthalene-1-carboxylic acid
CID 16773543
8-(methoxycarbamoyl)naphthalene-1-carboxylic acid
CID 64974107
8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid
CID 16776667
2-hydroxynaphthalene-1,8-dicarboxylic acid
CID 19938987
coronene;phthalic acid
CID 174757958
naphthalene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160598160
8-acetamidonaphthalene-1-carboxylic acid
CID 163232881
naphthalene;phthalic acid
CID 158069637
8-(dipropylcarbamoyl)naphthalene-1-carboxylic acid
CID 16774584
7,8-dihydroxynaphthalene-1,6-dicarboxylic acid
CID 71430737

Frequently Asked Questions

What is the IUPAC name of benzene;naphthalene-1,8-dicarboxylic acid?
The IUPAC name of benzene;naphthalene-1,8-dicarboxylic acid (CID 174823001) is benzene;naphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for benzene;naphthalene-1,8-dicarboxylic acid?
The canonical SMILES for benzene;naphthalene-1,8-dicarboxylic acid is O=C(O)c1cccc2cccc(C(=O)O)c12.c1ccccc1.
What is the InChIKey of benzene;naphthalene-1,8-dicarboxylic acid?
The InChIKey is HVQNHSYOCMEMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4.C6H6/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16;1-2-4-6-5-3-1/h1-6H,(H,13,14)(H,15,16);1-6H.
What are the key properties of benzene;naphthalene-1,8-dicarboxylic acid?
benzene;naphthalene-1,8-dicarboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;naphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 174823001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).