N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride

C₁₁H₁₄ClNO₃ — CID 115194658

About N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride

N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride (PubChem CID 115194658) has the molecular formula C₁₁H₁₄ClNO₃ and a molecular weight of 243.69 g/mol. Its IUPAC name is N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride.

Molecular Properties

• Compound Name: N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride
• PubChem CID: 115194658
• Molecular Formula: C₁₁H₁₄ClNO₃
• Molecular Weight: 243.69 g/mol
• Exact Mass: 243.07
• IUPAC Name: N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride
• SMILES: COc1cc(CNC(=O)Cl)c(OC)cc1C
• InChI: InChI=1S/C11H14ClNO3/c1-7-4-10(16-3)8(5-9(7)15-2)6-13-11(12)14/h4-5H,6H2,1-3H3,(H,13,14)
• InChIKey: RWFHBDJFECHSDI-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.69
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride?

The IUPAC name of N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride (CID 115194658) is N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride.

What is the SMILES notation for N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride?

The canonical SMILES for N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride is COc1cc(CNC(=O)Cl)c(OC)cc1C.

What is the InChIKey of N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride?

The InChIKey is RWFHBDJFECHSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-7-4-10(16-3)8(5-9(7)15-2)6-13-11(12)14/h4-5H,6H2,1-3H3,(H,13,14).

What are the key properties of N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride?

N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride has a molecular weight of 243.69 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride is sourced from PubChem (CID 115194658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115194658 — identifiers, structure, computed properties (public domain)

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