4-methylbenzoyl isocyanide

C9H7NO — CID 159571574

IUPAC4-methylbenzoyl isocyanide
SMILES[C-]#[N+]C(=O)c1ccc(C)cc1
InChIInChI=1S/C9H7NO/c1-7-3-5-8(6-4-7)9(11)10-2/h3-6H,1H3
InChIKeyHVXCZUXAADMSOX-UHFFFAOYSA-N
MW145.16 g/mol
LogP2.05
Rot. Bonds1

About 4-methylbenzoyl isocyanide

4-methylbenzoyl isocyanide (PubChem CID 159571574) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 4-methylbenzoyl isocyanide.

Molecular Properties

Compound Name4-methylbenzoyl isocyanide
PubChem CID159571574
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name4-methylbenzoyl isocyanide
SMILES[C-]#[N+]C(=O)c1ccc(C)cc1
InChIInChI=1S/C9H7NO/c1-7-3-5-8(6-4-7)9(11)10-2/h3-6H,1H3
InChIKeyHVXCZUXAADMSOX-UHFFFAOYSA-N
XLogP2.05
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzoyl chloride
CID 13405
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
ethane;4-methylbenzoyl iodide
CID 142151570
sodium 4-methylbenzoic acid
CID 164511663
carbonic acid;1,4-xylene
CID 89415214
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
azanium 4-methylbenzoate
CID 67114247

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoyl isocyanide?
The IUPAC name of 4-methylbenzoyl isocyanide (CID 159571574) is 4-methylbenzoyl isocyanide.
What is the SMILES notation for 4-methylbenzoyl isocyanide?
The canonical SMILES for 4-methylbenzoyl isocyanide is [C-]#[N+]C(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methylbenzoyl isocyanide?
The InChIKey is HVXCZUXAADMSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c1-7-3-5-8(6-4-7)9(11)10-2/h3-6H,1H3.
What are the key properties of 4-methylbenzoyl isocyanide?
4-methylbenzoyl isocyanide has a molecular weight of 145.16 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoyl isocyanide is sourced from PubChem (CID 159571574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).