5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol

C22H16Br2O3 — CID 158385324

IUPAC5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol
SMILESO=C(O)c1cccc2c(Br)cccc12.OCc1cccc2c(Br)cccc12
InChIInChI=1S/C11H7BrO2.C11H9BrO/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14;12-11-6-2-4-9-8(7-13)3-1-5-10(9)11/h1-6H,(H,13,14);1-6,13H,7H2
InChIKeyGWHJENOHTNCTIB-UHFFFAOYSA-N
MW488.18 g/mol
LogP6.40
Rot. Bonds2

About 5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol

5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol (PubChem CID 158385324) has the molecular formula C22H16Br2O3 and a molecular weight of 488.18 g/mol. Its IUPAC name is 5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol.

Molecular Properties

Compound Name5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol
PubChem CID158385324
Molecular FormulaC22H16Br2O3
Molecular Weight488.18 g/mol
Exact Mass485.95
IUPAC Name5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol
SMILESO=C(O)c1cccc2c(Br)cccc12.OCc1cccc2c(Br)cccc12
InChIInChI=1S/C11H7BrO2.C11H9BrO/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14;12-11-6-2-4-9-8(7-13)3-1-5-10(9)11/h1-6H,(H,13,14);1-6,13H,7H2
InChIKeyGWHJENOHTNCTIB-UHFFFAOYSA-N
XLogP6.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.18
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-oxopropyl)naphthalene-1-carboxylic acid
CID 174847527
3-bromo-2-(2-hydroxyethoxy)benzoic acid
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cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol
CID 158614855
5-bromonaphthalene-1-carbohydrazide
CID 22115886
5,7-dibromonaphthalene-1-carboxylic acid
CID 15169765
3-bromo-2-[(2-methylphenyl)methoxy]benzoic acid
CID 61391214
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
3-bromo-2-[(2,3-dichlorophenyl)methoxy]benzoic acid
CID 107306555
8-bromoisoquinoline-4-carboxylic acid
CID 172915891
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid
CID 170837831

Frequently Asked Questions

What is the IUPAC name of 5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol?
The IUPAC name of 5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol (CID 158385324) is 5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol.
What is the SMILES notation for 5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol?
The canonical SMILES for 5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol is O=C(O)c1cccc2c(Br)cccc12.OCc1cccc2c(Br)cccc12.
What is the InChIKey of 5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol?
The InChIKey is GWHJENOHTNCTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO2.C11H9BrO/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14;12-11-6-2-4-9-8(7-13)3-1-5-10(9)11/h1-6H,(H,13,14);1-6,13H,7H2.
What are the key properties of 5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol?
5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol has a molecular weight of 488.18 g/mol, XLogP of 6.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol is sourced from PubChem (CID 158385324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).