CID 144998768

C9H9BO2 — CID 144998768

IUPAC—
SMILES[B]c1ccc(O)c(CC=C)c1O
InChIInChI=1S/C9H9BO2/c1-2-3-6-8(11)5-4-7(10)9(6)12/h2,4-5,11-12H,1,3H2
InChIKeyGQJODVWCVHXCEY-UHFFFAOYSA-N
MW159.98 g/mol
LogP0.62
Rot. Bonds2

About CID 144998768

CID 144998768 (PubChem CID 144998768) has the molecular formula C9H9BO2 and a molecular weight of 159.98 g/mol.

Molecular Properties

Compound NameCID 144998768
PubChem CID144998768
Molecular FormulaC9H9BO2
Molecular Weight159.98 g/mol
Exact Mass160.07
IUPAC Name—
SMILES[B]c1ccc(O)c(CC=C)c1O
InChIInChI=1S/C9H9BO2/c1-2-3-6-8(11)5-4-7(10)9(6)12/h2,4-5,11-12H,1,3H2
InChIKeyGQJODVWCVHXCEY-UHFFFAOYSA-N
XLogP0.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.98
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3,4-bis(prop-2-enyl)benzene-1,2-diol;4,5-bis(prop-2-enyl)benzene-1,2-diol
CID 157436892
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CID 19746559
1-prop-2-enylanthracen-2-ol
CID 175294805
dioxomanganese;3-methyl-2-prop-2-enylphenol
CID 175262810
3-(1-hydroxyprop-2-enyl)-2-prop-2-enylphenol
CID 70435602
2-prop-2-enyl-3-propylphenol
CID 19877308
4-(4-hydroxyphenyl)sulfonyl-2,3-bis(prop-2-enyl)phenol
CID 22283889
4-hydroxy-2-methoxy-3-prop-2-enylbenzaldehyde
CID 142702525
1-(3-hydroxy-2-prop-2-enylphenyl)but-3-en-1-one
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7-hydroxy-8-prop-2-enylchromen-4-one
CID 12693798

Frequently Asked Questions

What is the IUPAC name of CID 144998768?
The IUPAC name of CID 144998768 (CID 144998768) is not available.
What is the SMILES notation for CID 144998768?
The canonical SMILES for CID 144998768 is [B]c1ccc(O)c(CC=C)c1O.
What is the InChIKey of CID 144998768?
The InChIKey is GQJODVWCVHXCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO2/c1-2-3-6-8(11)5-4-7(10)9(6)12/h2,4-5,11-12H,1,3H2.
What are the key properties of CID 144998768?
CID 144998768 has a molecular weight of 159.98 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144998768 is sourced from PubChem (CID 144998768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).