10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol

C30H20Br2O3 — CID 158614855

IUPAC10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol
SMILESO=C(O)c1cccc2c(Br)c3ccccc3cc12.OCc1cccc2c(Br)c3ccccc3cc12
InChIInChI=1S/C15H9BrO2.C15H11BrO/c16-14-10-5-2-1-4-9(10)8-13-11(14)6-3-7-12(13)15(17)18;16-15-12-6-2-1-4-10(12)8-14-11(9-17)5-3-7-13(14)15/h1-8H,(H,17,18);1-8,17H,9H2
InChIKeyHXGOGEXOONILLT-UHFFFAOYSA-N
MW588.30 g/mol
LogP8.70
Rot. Bonds2

About 10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol

10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol (PubChem CID 158614855) has the molecular formula C30H20Br2O3 and a molecular weight of 588.30 g/mol. Its IUPAC name is 10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol.

Molecular Properties

Compound Name10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol
PubChem CID158614855
Molecular FormulaC30H20Br2O3
Molecular Weight588.30 g/mol
Exact Mass585.98
IUPAC Name10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol
SMILESO=C(O)c1cccc2c(Br)c3ccccc3cc12.OCc1cccc2c(Br)c3ccccc3cc12
InChIInChI=1S/C15H9BrO2.C15H11BrO/c16-14-10-5-2-1-4-9(10)8-13-11(14)6-3-7-12(13)15(17)18;16-15-12-6-2-1-4-10(12)8-14-11(9-17)5-3-7-13(14)15/h1-8H,(H,17,18);1-8,17H,9H2
InChIKeyHXGOGEXOONILLT-UHFFFAOYSA-N
XLogP8.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.30
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(10-bromoanthracen-1-yl)methanol
CID 13375398
5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid
CID 88959445
5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol
CID 158385324
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
benzo[a]anthracen-8-ylmethanol
CID 25090609
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid
CID 175531954
calcium;4-bromo-3-hydroxynaphthalene-2-carboxylic acid;hydride
CID 173370957
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976

Frequently Asked Questions

What is the IUPAC name of 10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol?
The IUPAC name of 10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol (CID 158614855) is 10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol.
What is the SMILES notation for 10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol?
The canonical SMILES for 10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol is O=C(O)c1cccc2c(Br)c3ccccc3cc12.OCc1cccc2c(Br)c3ccccc3cc12.
What is the InChIKey of 10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol?
The InChIKey is HXGOGEXOONILLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrO2.C15H11BrO/c16-14-10-5-2-1-4-9(10)8-13-11(14)6-3-7-12(13)15(17)18;16-15-12-6-2-1-4-10(12)8-14-11(9-17)5-3-7-13(14)15/h1-8H,(H,17,18);1-8,17H,9H2.
What are the key properties of 10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol?
10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol has a molecular weight of 588.30 g/mol, XLogP of 8.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol is sourced from PubChem (CID 158614855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).