2,4-dimethylbenzoyl isocyanate

C10H9NO2 — CID 83529650

IUPAC2,4-dimethylbenzoyl isocyanate
SMILESCc1ccc(C(=O)N=C=O)c(C)c1
InChIInChI=1S/C10H9NO2/c1-7-3-4-9(8(2)5-7)10(13)11-6-12/h3-5H,1-2H3
InChIKeySMOGILZZPHPEAC-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.78
Rot. Bonds1

About 2,4-dimethylbenzoyl isocyanate

2,4-dimethylbenzoyl isocyanate (PubChem CID 83529650) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2,4-dimethylbenzoyl isocyanate.

Molecular Properties

Compound Name2,4-dimethylbenzoyl isocyanate
PubChem CID83529650
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2,4-dimethylbenzoyl isocyanate
SMILESCc1ccc(C(=O)N=C=O)c(C)c1
InChIInChI=1S/C10H9NO2/c1-7-3-4-9(8(2)5-7)10(13)11-6-12/h3-5H,1-2H3
InChIKeySMOGILZZPHPEAC-UHFFFAOYSA-N
XLogP1.78
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethylbenzoyl isocyanate
CID 83529649
4-fluoro-2-methylbenzoyl isocyanate
CID 103512922
2-(2,4-dimethylphenyl)acetyl isocyanate
CID 83530587
5-chloro-2-methylbenzoyl isocyanate
CID 103513052
(2,4-dimethylbenzoyl)-oxophosphanium
CID 151738944
4-chloro-2-fluoro-3-methylbenzoyl isocyanate
CID 152633841
(2,4-dimethylphenyl)-(2-hydroxy-4-methylphenyl)methanone
CID 22951592
2,4-dimethyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885536
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
1-(2,4-dimethylphenyl)-2-fluoroprop-2-en-1-one
CID 11194655
(2,4-dimethylphenyl)-(2,3,4-trimethylphenyl)methanone
CID 70628642
2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid
CID 90311592

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylbenzoyl isocyanate?
The IUPAC name of 2,4-dimethylbenzoyl isocyanate (CID 83529650) is 2,4-dimethylbenzoyl isocyanate.
What is the SMILES notation for 2,4-dimethylbenzoyl isocyanate?
The canonical SMILES for 2,4-dimethylbenzoyl isocyanate is Cc1ccc(C(=O)N=C=O)c(C)c1.
What is the InChIKey of 2,4-dimethylbenzoyl isocyanate?
The InChIKey is SMOGILZZPHPEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-3-4-9(8(2)5-7)10(13)11-6-12/h3-5H,1-2H3.
What are the key properties of 2,4-dimethylbenzoyl isocyanate?
2,4-dimethylbenzoyl isocyanate has a molecular weight of 175.19 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylbenzoyl isocyanate is sourced from PubChem (CID 83529650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).