benzo[a]anthracene-1,2-dicarboxylic acid

C20H12O4 — CID 174918266

IUPACbenzo[a]anthracene-1,2-dicarboxylic acid
SMILESO=C(O)c1ccc2ccc3cc4ccccc4cc3c2c1C(=O)O
InChIInChI=1S/C20H12O4/c21-19(22)15-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-16(14)17(11)18(15)20(23)24/h1-10H,(H,21,22)(H,23,24)
InChIKeyUDMZHQXKYHWPNQ-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.54
Rot. Bonds2

About benzo[a]anthracene-1,2-dicarboxylic acid

benzo[a]anthracene-1,2-dicarboxylic acid (PubChem CID 174918266) has the molecular formula C20H12O4 and a molecular weight of 316.31 g/mol. Its IUPAC name is benzo[a]anthracene-1,2-dicarboxylic acid.

Molecular Properties

Compound Namebenzo[a]anthracene-1,2-dicarboxylic acid
PubChem CID174918266
Molecular FormulaC20H12O4
Molecular Weight316.31 g/mol
Exact Mass316.07
IUPAC Namebenzo[a]anthracene-1,2-dicarboxylic acid
SMILESO=C(O)c1ccc2ccc3cc4ccccc4cc3c2c1C(=O)O
InChIInChI=1S/C20H12O4/c21-19(22)15-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-16(14)17(11)18(15)20(23)24/h1-10H,(H,21,22)(H,23,24)
InChIKeyUDMZHQXKYHWPNQ-UHFFFAOYSA-N
XLogP4.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

anthracene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160688323
naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
naphthalene-1,2-dicarboxylic acid;naphthalene-1,4-dicarboxylic acid
CID 158292853
hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
anthracene-1,9-dicarboxylic acid
CID 13155838
phenanthrene-1,2,6,7-tetracarboxylic acid
CID 22259569
benzo[a]anthracene-9,10-dicarboxylic acid
CID 175115452
octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
CID 101396201
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
6-bromonaphthalene-1,2-dicarboxylic acid
CID 90010448
acetic acid;benzo[a]anthracene-1,2-diol
CID 57354146

Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracene-1,2-dicarboxylic acid?
The IUPAC name of benzo[a]anthracene-1,2-dicarboxylic acid (CID 174918266) is benzo[a]anthracene-1,2-dicarboxylic acid.
What is the SMILES notation for benzo[a]anthracene-1,2-dicarboxylic acid?
The canonical SMILES for benzo[a]anthracene-1,2-dicarboxylic acid is O=C(O)c1ccc2ccc3cc4ccccc4cc3c2c1C(=O)O.
What is the InChIKey of benzo[a]anthracene-1,2-dicarboxylic acid?
The InChIKey is UDMZHQXKYHWPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4/c21-19(22)15-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-16(14)17(11)18(15)20(23)24/h1-10H,(H,21,22)(H,23,24).
What are the key properties of benzo[a]anthracene-1,2-dicarboxylic acid?
benzo[a]anthracene-1,2-dicarboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracene-1,2-dicarboxylic acid is sourced from PubChem (CID 174918266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).