3-hydroxybenzoyl isocyanide

C8H5NO2 — CID 162773035

IUPAC3-hydroxybenzoyl isocyanide
SMILES[C-]#[N+]C(=O)c1cccc(O)c1
InChIInChI=1S/C8H5NO2/c1-9-8(11)6-3-2-4-7(10)5-6/h2-5,10H
InChIKeyZVDJAAOOYQBJGL-UHFFFAOYSA-N
MW147.13 g/mol
LogP1.45
Rot. Bonds1

About 3-hydroxybenzoyl isocyanide

3-hydroxybenzoyl isocyanide (PubChem CID 162773035) has the molecular formula C8H5NO2 and a molecular weight of 147.13 g/mol. Its IUPAC name is 3-hydroxybenzoyl isocyanide.

Molecular Properties

Compound Name3-hydroxybenzoyl isocyanide
PubChem CID162773035
Molecular FormulaC8H5NO2
Molecular Weight147.13 g/mol
Exact Mass147.03
IUPAC Name3-hydroxybenzoyl isocyanide
SMILES[C-]#[N+]C(=O)c1cccc(O)c1
InChIInChI=1S/C8H5NO2/c1-9-8(11)6-3-2-4-7(10)5-6/h2-5,10H
InChIKeyZVDJAAOOYQBJGL-UHFFFAOYSA-N
XLogP1.45
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(3-hydroxyphenyl)ethane-1,2-dione
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CID 174830791
CID 174830791
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3-hydroxybenzoic acid;hydrochloride
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[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
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CID 68613493
3-[3-(3-hydroxyphenyl)but-2-en-2-yl]phenol
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acetic acid;3-prop-1-en-2-ylphenol
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybenzoyl isocyanide?
The IUPAC name of 3-hydroxybenzoyl isocyanide (CID 162773035) is 3-hydroxybenzoyl isocyanide.
What is the SMILES notation for 3-hydroxybenzoyl isocyanide?
The canonical SMILES for 3-hydroxybenzoyl isocyanide is [C-]#[N+]C(=O)c1cccc(O)c1.
What is the InChIKey of 3-hydroxybenzoyl isocyanide?
The InChIKey is ZVDJAAOOYQBJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2/c1-9-8(11)6-3-2-4-7(10)5-6/h2-5,10H.
What are the key properties of 3-hydroxybenzoyl isocyanide?
3-hydroxybenzoyl isocyanide has a molecular weight of 147.13 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybenzoyl isocyanide is sourced from PubChem (CID 162773035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).