cubane-1-carboxylic acid;hydrochloride

C9H9ClO2 — CID 70462969

IUPACcubane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12C3C4C5C3C1C5C42
InChIInChI=1S/C9H8O2.ClH/c10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9;/h1-7H,(H,10,11);1H
InChIKeyMRWVFOZCFZDAAN-UHFFFAOYSA-N
MW184.62 g/mol
LogP0.86
Rot. Bonds1

About cubane-1-carboxylic acid;hydrochloride

cubane-1-carboxylic acid;hydrochloride (PubChem CID 70462969) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is cubane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namecubane-1-carboxylic acid;hydrochloride
PubChem CID70462969
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Namecubane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12C3C4C5C3C1C5C42
InChIInChI=1S/C9H8O2.ClH/c10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9;/h1-7H,(H,10,11);1H
InChIKeyMRWVFOZCFZDAAN-UHFFFAOYSA-N
XLogP0.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl prismane-1-carboxylate
CID 102022545
(2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid
CID 99723095
11,16-dihydroxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylic acid
CID 14381410
(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid
CID 98626260
phenyl-[(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035581
phenyl-[(3R,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035583
4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid
CID 138319743
tricyclo[2.2.0.02,6]hexane-1-carboxylic acid
CID 55302516
(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 98509723
(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 7095920
[(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol
CID 125033348
[10-(hydroxymethyl)-2-heptacyclo[6.4.0.02,4.03,7.05,12.06,10.09,11]dodecanyl]methanol
CID 100946575

Frequently Asked Questions

What is the IUPAC name of cubane-1-carboxylic acid;hydrochloride?
The IUPAC name of cubane-1-carboxylic acid;hydrochloride (CID 70462969) is cubane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for cubane-1-carboxylic acid;hydrochloride?
The canonical SMILES for cubane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C12C3C4C5C3C1C5C42.
What is the InChIKey of cubane-1-carboxylic acid;hydrochloride?
The InChIKey is MRWVFOZCFZDAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.ClH/c10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9;/h1-7H,(H,10,11);1H.
What are the key properties of cubane-1-carboxylic acid;hydrochloride?
cubane-1-carboxylic acid;hydrochloride has a molecular weight of 184.62 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cubane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 70462969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).