2,5-dimethylbenzoyl isocyanate

C10H9NO2 — CID 83529649

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

About 2,5-dimethylbenzoyl isocyanate

2,5-dimethylbenzoyl isocyanate (PubChem CID 83529649) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2,5-dimethylbenzoyl isocyanate.

Molecular Properties

Compound Name2,5-dimethylbenzoyl isocyanate
PubChem CID83529649
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2,5-dimethylbenzoyl isocyanate
SMILESCc1ccc(C)c(C(=O)N=C=O)c1
InChIInChI=1S/C10H9NO2/c1-7-3-4-8(2)9(5-7)10(13)11-6-12/h3-5H,1-2H3
InChIKeyUQSUVKPQDZTOOG-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

2,4-dimethylbenzoyl isocyanate
CID 83529650
5-chloro-2-methylbenzoyl isocyanate
CID 103513052
4-fluoro-2-methylbenzoyl isocyanate
CID 103512922
2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one
CID 121000550
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
2-(2,4-dimethylphenyl)acetyl isocyanate
CID 83530587
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
nitroso 2,5-dimethylbenzoate
CID 175399120
(Z)-1,2-bis(2,5-dimethylphenyl)ethene-1,2-diol
CID 126634568
2,5-dimethyl-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885528
1-(2,5-dimethylphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566560
(Z)-2-(2,5-dimethylphenyl)but-2-enenitrile
CID 82074810

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylbenzoyl isocyanate?
The IUPAC name of 2,5-dimethylbenzoyl isocyanate (CID 83529649) is 2,5-dimethylbenzoyl isocyanate.
What is the SMILES notation for 2,5-dimethylbenzoyl isocyanate?
The canonical SMILES for 2,5-dimethylbenzoyl isocyanate is Cc1ccc(C)c(C(=O)N=C=O)c1.
What is the InChIKey of 2,5-dimethylbenzoyl isocyanate?
The InChIKey is UQSUVKPQDZTOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-3-4-8(2)9(5-7)10(13)11-6-12/h3-5H,1-2H3.
What are the key properties of 2,5-dimethylbenzoyl isocyanate?
2,5-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 2,5-dimethylbenzoyl isocyanate is sourced from PubChem (CID 83529649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).