naphthalene-1-carboxylic acid

C11H8O2 — CID 6847

IUPACnaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2ccccc12
InChIInChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
InChIKeyLNETULKMXZVUST-UHFFFAOYSA-N
MW172.18 g/mol
LogP2.54
Rot. Bonds1

About naphthalene-1-carboxylic acid

naphthalene-1-carboxylic acid (PubChem CID 6847) has the molecular formula C11H8O2 and a molecular weight of 172.18 g/mol. Its IUPAC name is naphthalene-1-carboxylic acid.

Molecular Properties

Compound Namenaphthalene-1-carboxylic acid
PubChem CID6847
Molecular FormulaC11H8O2
Molecular Weight172.18 g/mol
Exact Mass172.05
IUPAC Namenaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2ccccc12
InChIInChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
InChIKeyLNETULKMXZVUST-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Phthalic Acid
CID 1017
1-Naphthaleneacetic Acid
CID 6862
Bexarotene
CID 82146
2-Methylbenzoic acid
CID 8373
Arotinoid acid
CID 5289501
9-Anthracenecarboxylic acid
CID 2201
3-Methylbenzoic acid
CID 7418
Naphthalic anhydride
CID 6693
(1,1'-Biphenyl)-4-carboxylic acid
CID 66724
2,6-Naphthalenedicarboxylic acid
CID 14357
Homophthalic acid
CID 66643
3,4-Dimethylbenzoic acid
CID 12073

Frequently Asked Questions

What is the IUPAC name of naphthalene-1-carboxylic acid?
The IUPAC name of naphthalene-1-carboxylic acid (CID 6847) is naphthalene-1-carboxylic acid.
What is the SMILES notation for naphthalene-1-carboxylic acid?
The canonical SMILES for naphthalene-1-carboxylic acid is O=C(O)c1cccc2ccccc12.
What is the InChIKey of naphthalene-1-carboxylic acid?
The InChIKey is LNETULKMXZVUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13).
What are the key properties of naphthalene-1-carboxylic acid?
naphthalene-1-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-carboxylic acid is sourced from PubChem (CID 6847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).